N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C63H59ClN14O4 — CID 144611453

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2.C31H29N7O2/c1-40(2)16-6-11-29(41)35-18-21-12-14-22(15-13-21)31(42)37-23-7-5-8-24(17-23)38-32-36-20-27(33)30(39-32)26-19-34-28-10-4-3-9-25(26)28;1-38(2)18-6-11-29(39)34-22-14-12-21(13-15-22)30(40)35-23-7-5-8-24(19-23)36-31-32-17-16-28(37-31)26-20-33-27-10-4-3-9-25(26)27/h3-15,17,19-20,34H,16,18H2,1-2H3,(H,35,41)(H,37,42)(H,36,38,39);3-17,19-20,33H,18H2,1-2H3,(H,34,39)(H,35,40)(H,32,36,37)/b2*11-6+
InChIKeyJMBABJQWUKYDMW-CABQPLJLSA-N
MW1111.71 g/mol
LogP11.69
Rot. Bonds19

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 144611453) has the molecular formula C63H59ClN14O4 and a molecular weight of 1111.71 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID144611453
Molecular FormulaC63H59ClN14O4
Molecular Weight1111.71 g/mol
Exact Mass1110.45
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2.C31H29N7O2/c1-40(2)16-6-11-29(41)35-18-21-12-14-22(15-13-21)31(42)37-23-7-5-8-24(17-23)38-32-36-20-27(33)30(39-32)26-19-34-28-10-4-3-9-25(26)28;1-38(2)18-6-11-29(39)34-22-14-12-21(13-15-22)30(40)35-23-7-5-8-24(19-23)36-31-32-17-16-28(37-31)26-20-33-27-10-4-3-9-25(26)27/h3-15,17,19-20,34H,16,18H2,1-2H3,(H,35,41)(H,37,42)(H,36,38,39);3-17,19-20,33H,18H2,1-2H3,(H,34,39)(H,35,40)(H,32,36,37)/b2*11-6+
InChIKeyJMBABJQWUKYDMW-CABQPLJLSA-N
XLogP11.69
TPSA230.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.71
LogP ≤ 511.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 144611453) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is CN(C)C/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is JMBABJQWUKYDMW-CABQPLJLSA-N. The full InChI is InChI=1S/C32H30ClN7O2.C31H29N7O2/c1-40(2)16-6-11-29(41)35-18-21-12-14-22(15-13-21)31(42)37-23-7-5-8-24(17-23)38-32-36-20-27(33)30(39-32)26-19-34-28-10-4-3-9-25(26)28;1-38(2)18-6-11-29(39)34-22-14-12-21(13-15-22)30(40)35-23-7-5-8-24(19-23)36-31-32-17-16-28(37-31)26-20-33-27-10-4-3-9-25(26)27/h3-15,17,19-20,34H,16,18H2,1-2H3,(H,35,41)(H,37,42)(H,36,38,39);3-17,19-20,33H,18H2,1-2H3,(H,34,39)(H,35,40)(H,32,36,37)/b2*11-6+.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 1111.71 g/mol, XLogP of 11.69, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 144611453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).