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

C31H33N9O2 — CID 91938062

IUPACN-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C31H33N9O2/c1-40(2)14-6-11-28(41)36-23-12-13-27(33-18-23)30(42)37-21-7-5-8-22(15-21)38-31-35-17-20(16-32)29(39-31)25-19-34-26-10-4-3-9-24(25)26/h3-4,6,9-13,17-19,21-22,34H,5,7-8,14-15H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39)/b11-6+/t21-,22+/m0/s1
InChIKeyQYQWRTVXDYKLRC-BLLGGJCASA-N
MW563.67 g/mol
LogP4.10
Rot. Bonds9

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

N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide (PubChem CID 91938062) has the molecular formula C31H33N9O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
PubChem CID91938062
Molecular FormulaC31H33N9O2
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC NameN-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C31H33N9O2/c1-40(2)14-6-11-28(41)36-23-12-13-27(33-18-23)30(42)37-21-7-5-8-22(15-21)38-31-35-17-20(16-32)29(39-31)25-19-34-26-10-4-3-9-24(25)26/h3-4,6,9-13,17-19,21-22,34H,5,7-8,14-15H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39)/b11-6+/t21-,22+/m0/s1
InChIKeyQYQWRTVXDYKLRC-BLLGGJCASA-N
XLogP4.10
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide 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 N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide (CID 91938062) is N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?
The InChIKey is QYQWRTVXDYKLRC-BLLGGJCASA-N. The full InChI is InChI=1S/C31H33N9O2/c1-40(2)14-6-11-28(41)36-23-12-13-27(33-18-23)30(42)37-21-7-5-8-22(15-21)38-31-35-17-20(16-32)29(39-31)25-19-34-26-10-4-3-9-24(25)26/h3-4,6,9-13,17-19,21-22,34H,5,7-8,14-15H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39)/b11-6+/t21-,22+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?
N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 4.10, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 91938062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).