2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C19H21Cl2N9O — CID 71577446

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)c(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N9O/c20-11-7-12(21)16(30-25-5-6-26-30)8-15(11)27-18-10(17(23)31)9-24-19(29-18)28-14-4-2-1-3-13(14)22/h5-9,13-14H,1-4,22H2,(H2,23,31)(H2,24,27,28,29)/t13-,14+/m0/s1
InChIKeySIVDXBNTARHQLA-UONOGXRCSA-N
MW462.35 g/mol
LogP2.89
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 71577446) has the molecular formula C19H21Cl2N9O and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID71577446
Molecular FormulaC19H21Cl2N9O
Molecular Weight462.35 g/mol
Exact Mass461.12
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)c(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N9O/c20-11-7-12(21)16(30-25-5-6-26-30)8-15(11)27-18-10(17(23)31)9-24-19(29-18)28-14-4-2-1-3-13(14)22/h5-9,13-14H,1-4,22H2,(H2,23,31)(H2,24,27,28,29)/t13-,14+/m0/s1
InChIKeySIVDXBNTARHQLA-UONOGXRCSA-N
XLogP2.89
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-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 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 71577446) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)c(Cl)cc1Cl.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is SIVDXBNTARHQLA-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21Cl2N9O/c20-11-7-12(21)16(30-25-5-6-26-30)8-15(11)27-18-10(17(23)31)9-24-19(29-18)28-14-4-2-1-3-13(14)22/h5-9,13-14H,1-4,22H2,(H2,23,31)(H2,24,27,28,29)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 462.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71577446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).