(2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane

C33H40ClF2N7O2 — CID 142531105

About (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane

(2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane (PubChem CID 142531105) has the molecular formula C33H40ClF2N7O2 and a molecular weight of 640.18 g/mol. Its IUPAC name is (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane.

Molecular Properties

• Compound Name: (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane
• PubChem CID: 142531105
• Molecular Formula: C33H40ClF2N7O2
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.29
• IUPAC Name: (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane
• SMILES: C=C/C(=C\C=C\NC(=O)/C=C/CN(C)C)C(=O)NC1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC(F)(F)C1.CC
• InChI: InChI=1S/C31H34ClF2N7O2.C2H6/c1-4-20(9-7-13-35-27(42)12-8-14-41(2)3)29(43)38-21-15-22(17-31(33,34)16-21)39-30-37-19-25(32)28(40-30)24-18-36-26-11-6-5-10-23(24)26;1-2/h4-13,18-19,21-22,36H,1,14-17H2,2-3H3,(H,35,42)(H,38,43)(H,37,39,40);1-2H3/b12-8+,13-7+,20-9+
• InChIKey: YRCSNTQKGDMHOV-KAEDOQPQSA-N
• XLogP: 6.25
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane?

The IUPAC name of (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane (CID 142531105) is (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane.

What is the SMILES notation for (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane?

The canonical SMILES for (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane is C=C/C(=C\C=C\NC(=O)/C=C/CN(C)C)C(=O)NC1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC(F)(F)C1.CC.

What is the InChIKey of (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane?

The InChIKey is YRCSNTQKGDMHOV-KAEDOQPQSA-N. The full InChI is InChI=1S/C31H34ClF2N7O2.C2H6/c1-4-20(9-7-13-35-27(42)12-8-14-41(2)3)29(43)38-21-15-22(17-31(33,34)16-21)39-30-37-19-25(32)28(40-30)24-18-36-26-11-6-5-10-23(24)26;1-2/h4-13,18-19,21-22,36H,1,14-17H2,2-3H3,(H,35,42)(H,38,43)(H,37,39,40);1-2H3/b12-8+,13-7+,20-9+;.

What are the key properties of (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane?

(2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane has a molecular weight of 640.18 g/mol, XLogP of 6.25, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-ethenylpenta-2,4-dienamide;ethane is sourced from PubChem (CID 142531105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).