4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C98H109F3N24O6 — CID 159466941

IUPAC4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1c(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.Cc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C34H40N8O2.C32H33F3N8O2.C32H36N8O2/c1-4-6-23-14-16-36-28(19-23)39-34(44)25-10-8-24(9-11-25)30-22(2)42(33-31(30)32(35)37-21-38-33)27-15-18-41(20-27)29(43)7-5-17-40(3)26-12-13-26;1-19-27(20-5-7-21(8-6-20)31(45)40-25-16-22(11-13-37-25)32(33,34)35)28-29(36)38-18-39-30(28)43(19)24-12-15-42(17-24)26(44)4-3-14-41(2)23-9-10-23;1-20-12-14-34-26(17-20)37-32(42)23-8-6-22(7-9-23)28-21(2)40(31-29(28)30(33)35-19-36-31)25-13-16-39(18-25)27(41)5-4-15-38(3)24-10-11-24/h5,7-11,14,16,19,21,26-27H,4,6,12-13,15,17-18,20H2,1-3H3,(H2,35,37,38)(H,36,39,44);3-8,11,13,16,18,23-24H,9-10,12,14-15,17H2,1-2H3,(H2,36,38,39)(H,37,40,45);4-9,12,14,17,19,24-25H,10-11,13,15-16,18H2,1-3H3,(H2,33,35,36)(H,34,37,42)/b7-5+;4-3+;5-4+/t27-;24-;25-/m111/s1
InChIKeyLVHPTVODWILHGJ-YBMPSEEDSA-N
MW1776.11 g/mol
LogP14.46
Rot. Bonds26

About 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 159466941) has the molecular formula C98H109F3N24O6 and a molecular weight of 1776.11 g/mol. Its IUPAC name is 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID159466941
Molecular FormulaC98H109F3N24O6
Molecular Weight1776.11 g/mol
Exact Mass1774.89
IUPAC Name4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1c(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.Cc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C34H40N8O2.C32H33F3N8O2.C32H36N8O2/c1-4-6-23-14-16-36-28(19-23)39-34(44)25-10-8-24(9-11-25)30-22(2)42(33-31(30)32(35)37-21-38-33)27-15-18-41(20-27)29(43)7-5-17-40(3)26-12-13-26;1-19-27(20-5-7-21(8-6-20)31(45)40-25-16-22(11-13-37-25)32(33,34)35)28-29(36)38-18-39-30(28)43(19)24-12-15-42(17-24)26(44)4-3-14-41(2)23-9-10-23;1-20-12-14-34-26(17-20)37-32(42)23-8-6-22(7-9-23)28-21(2)40(31-29(28)30(33)35-19-36-31)25-13-16-39(18-25)27(41)5-4-15-38(3)24-10-11-24/h5,7-11,14,16,19,21,26-27H,4,6,12-13,15,17-18,20H2,1-3H3,(H2,35,37,38)(H,36,39,44);3-8,11,13,16,18,23-24H,9-10,12,14-15,17H2,1-2H3,(H2,36,38,39)(H,37,40,45);4-9,12,14,17,19,24-25H,10-11,13,15-16,18H2,1-3H3,(H2,33,35,36)(H,34,37,42)/b7-5+;4-3+;5-4+/t27-;24-;25-/m111/s1
InChIKeyLVHPTVODWILHGJ-YBMPSEEDSA-N
XLogP14.46
TPSA366.81 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.11
LogP ≤ 514.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-[(7S)-4-amino-6-methylidene-7-(prop-2-enoylamino)-7,8-dihydropyrimido[5,4-b]pyrrolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145976007
4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 134551006
4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide
CID 134551022
US10793576, Example 52
CID 146176989
US10793576, Example 54
CID 146176990
US10793576, Example 55
CID 146176991
US10793576, Example 57
CID 146176993
US10793576, Example 56
CID 146177042
US10793576, Example 53
CID 146177218
US9718828, Example, 184
CID 71222664
4-[8-methyl-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 71514059
4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78093706

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 159466941) is 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1c(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.Cc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LVHPTVODWILHGJ-YBMPSEEDSA-N. The full InChI is InChI=1S/C34H40N8O2.C32H33F3N8O2.C32H36N8O2/c1-4-6-23-14-16-36-28(19-23)39-34(44)25-10-8-24(9-11-25)30-22(2)42(33-31(30)32(35)37-21-38-33)27-15-18-41(20-27)29(43)7-5-17-40(3)26-12-13-26;1-19-27(20-5-7-21(8-6-20)31(45)40-25-16-22(11-13-37-25)32(33,34)35)28-29(36)38-18-39-30(28)43(19)24-12-15-42(17-24)26(44)4-3-14-41(2)23-9-10-23;1-20-12-14-34-26(17-20)37-32(42)23-8-6-22(7-9-23)28-21(2)40(31-29(28)30(33)35-19-36-31)25-13-16-39(18-25)27(41)5-4-15-38(3)24-10-11-24/h5,7-11,14,16,19,21,26-27H,4,6,12-13,15,17-18,20H2,1-3H3,(H2,35,37,38)(H,36,39,44);3-8,11,13,16,18,23-24H,9-10,12,14-15,17H2,1-2H3,(H2,36,38,39)(H,37,40,45);4-9,12,14,17,19,24-25H,10-11,13,15-16,18H2,1-3H3,(H2,33,35,36)(H,34,37,42)/b7-5+;4-3+;5-4+/t27-;24-;25-/m111/s1.
What are the key properties of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1776.11 g/mol, XLogP of 14.46, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 159466941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).