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

C30H33ClN8O2 — CID 91938075

IUPACN-[(1S,3R)-3-[[5-chloro-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(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C30H33ClN8O2/c1-39(2)14-6-11-27(40)35-21-12-13-26(32-16-21)29(41)36-19-7-5-8-20(15-19)37-30-34-18-24(31)28(38-30)23-17-33-25-10-4-3-9-22(23)25/h3-4,6,9-13,16-20,33H,5,7-8,14-15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+/t19-,20+/m0/s1
InChIKeyWFWFIAFTMSUDNO-CHUTXNTCSA-N
MW573.10 g/mol
LogP4.88
Rot. Bonds9

About N-[(1S,3R)-3-[[5-chloro-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-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide (PubChem CID 91938075) has the molecular formula C30H33ClN8O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-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-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
PubChem CID91938075
Molecular FormulaC30H33ClN8O2
Molecular Weight573.10 g/mol
Exact Mass572.24
IUPAC NameN-[(1S,3R)-3-[[5-chloro-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(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C30H33ClN8O2/c1-39(2)14-6-11-27(40)35-21-12-13-26(32-16-21)29(41)36-19-7-5-8-20(15-19)37-30-34-18-24(31)28(38-30)23-17-33-25-10-4-3-9-22(23)25/h3-4,6,9-13,16-20,33H,5,7-8,14-15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+/t19-,20+/m0/s1
InChIKeyWFWFIAFTMSUDNO-CHUTXNTCSA-N
XLogP4.88
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.10
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S,3R)-3-[[5-chloro-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-chloro-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-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide (CID 91938075) is N-[(1S,3R)-3-[[5-chloro-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-chloro-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-chloro-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(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?
The InChIKey is WFWFIAFTMSUDNO-CHUTXNTCSA-N. The full InChI is InChI=1S/C30H33ClN8O2/c1-39(2)14-6-11-27(40)35-21-12-13-26(32-16-21)29(41)36-19-7-5-8-20(15-19)37-30-34-18-24(31)28(38-30)23-17-33-25-10-4-3-9-22(23)25/h3-4,6,9-13,16-20,33H,5,7-8,14-15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+/t19-,20+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[5-chloro-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-chloro-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 573.10 g/mol, XLogP of 4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-chloro-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 91938075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).