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;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane

C67H81F3N16O4 — CID 159845589

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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane
SMILESC.C.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(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C34H40N8O2.C31H33F3N8O2.2CH4/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(20-5-9-24(10-6-20)44-39-25-16-21(11-13-36-25)31(32,33)34)28-29(35)37-18-38-30(28)42(19)23-12-15-41(17-23)26(43)4-3-14-40(2)22-7-8-22;;/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);3-6,9-11,13,16,18,22-23H,7-8,12,14-15,17H2,1-2H3,(H,36,39)(H2,35,37,38);2*1H4/b7-5+;4-3+;;/t27-;23-;;/m11../s1
InChIKeyNPGGVDDTDKKBCG-NYZMXIIRSA-N
MW1231.49 g/mol
LogP11.52
Rot. Bonds19

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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane

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;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane (PubChem CID 159845589) has the molecular formula C67H81F3N16O4 and a molecular weight of 1231.49 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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane.

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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane
PubChem CID159845589
Molecular FormulaC67H81F3N16O4
Molecular Weight1231.49 g/mol
Exact Mass1230.66
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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane
SMILESC.C.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(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C34H40N8O2.C31H33F3N8O2.2CH4/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(20-5-9-24(10-6-20)44-39-25-16-21(11-13-36-25)31(32,33)34)28-29(35)37-18-38-30(28)42(19)23-12-15-41(17-23)26(43)4-3-14-40(2)22-7-8-22;;/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);3-6,9-11,13,16,18,22-23H,7-8,12,14-15,17H2,1-2H3,(H,36,39)(H2,35,37,38);2*1H4/b7-5+;4-3+;;/t27-;23-;;/m11../s1
InChIKeyNPGGVDDTDKKBCG-NYZMXIIRSA-N
XLogP11.52
TPSA236.70 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.49
LogP ≤ 511.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane (CID 159845589) 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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane.
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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane is C.C.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(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
The InChIKey is NPGGVDDTDKKBCG-NYZMXIIRSA-N. The full InChI is InChI=1S/C34H40N8O2.C31H33F3N8O2.2CH4/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(20-5-9-24(10-6-20)44-39-25-16-21(11-13-36-25)31(32,33)34)28-29(35)37-18-38-30(28)42(19)23-12-15-41(17-23)26(43)4-3-14-40(2)22-7-8-22;;/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);3-6,9-11,13,16,18,22-23H,7-8,12,14-15,17H2,1-2H3,(H,36,39)(H2,35,37,38);2*1H4/b7-5+;4-3+;;/t27-;23-;;/m11../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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
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;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane has a molecular weight of 1231.49 g/mol, XLogP of 11.52, 19 rotatable bonds, 4 hydrogen bond donors, and 17 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-propyl-2-pyridinyl)benzamide;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane is sourced from PubChem (CID 159845589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).