5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide

About 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide

5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide (PubChem CID 118426146) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide
PubChem CID	118426146
Molecular Formula	C33H40N8O2
Molecular Weight	580.74 g/mol
Exact Mass	580.33
IUPAC Name	5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide
SMILES	CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12
InChI	InChI=1S/C33H40N8O2/c1-5-22-19-36-32(39-30(22)26-21-35-27-12-7-6-11-25(26)27)38-23-10-8-16-33(2,18-23)40-31(43)28-15-14-24(20-34-28)37-29(42)13-9-17-41(3)4/h6-7,9,11-15,19-21,23,35H,5,8,10,16-18H2,1-4H3,(H,37,42)(H,40,43)(H,36,38,39)/b13-9+/t23-,33+/m1/s1
InChIKey	KVCGRMNNASMGOJ-NDICPFHUSA-N
XLogP	5.18
TPSA	127.93 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide?

The IUPAC name of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide (CID 118426146) is 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide is CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.

What is the InChIKey of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide?

The InChIKey is KVCGRMNNASMGOJ-NDICPFHUSA-N. The full InChI is InChI=1S/C33H40N8O2/c1-5-22-19-36-32(39-30(22)26-21-35-27-12-7-6-11-25(26)27)38-23-10-8-16-33(2,18-23)40-31(43)28-15-14-24(20-34-28)37-29(42)13-9-17-41(3)4/h6-7,9,11-15,19-21,23,35H,5,8,10,16-18H2,1-4H3,(H,37,42)(H,40,43)(H,36,38,39)/b13-9+/t23-,33+/m1/s1.

What are the key properties of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide?

5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide has a molecular weight of 580.74 g/mol, XLogP of 5.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 118426146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).