N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride

C23H30ClN7O3 — CID 163218232

IUPACN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride
SMILESCOc1cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)cc(OC)c1.Cl
InChIInChI=1S/C23H29N7O3.ClH/c1-30-21(22(31)27-18-7-5-4-6-17(18)24)13-20(29-30)19-8-9-25-23(28-19)26-14-10-15(32-2)12-16(11-14)33-3;/h8-13,17-18H,4-7,24H2,1-3H3,(H,27,31)(H,25,26,28);1H/t17-,18+;/m1./s1
InChIKeyMVJBBSVAMMTNKO-URBRKQAFSA-N
MW487.99 g/mol
LogP3.06
Rot. Bonds7

About N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride

N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride (PubChem CID 163218232) has the molecular formula C23H30ClN7O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride
PubChem CID163218232
Molecular FormulaC23H30ClN7O3
Molecular Weight487.99 g/mol
Exact Mass487.21
IUPAC NameN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride
SMILESCOc1cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)cc(OC)c1.Cl
InChIInChI=1S/C23H29N7O3.ClH/c1-30-21(22(31)27-18-7-5-4-6-17(18)24)13-20(29-30)19-8-9-25-23(28-19)26-14-10-15(32-2)12-16(11-14)33-3;/h8-13,17-18H,4-7,24H2,1-3H3,(H,27,31)(H,25,26,28);1H/t17-,18+;/m1./s1
InChIKeyMVJBBSVAMMTNKO-URBRKQAFSA-N
XLogP3.06
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride (CID 163218232) is N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride is COc1cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)cc(OC)c1.Cl.
What is the InChIKey of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride?
The InChIKey is MVJBBSVAMMTNKO-URBRKQAFSA-N. The full InChI is InChI=1S/C23H29N7O3.ClH/c1-30-21(22(31)27-18-7-5-4-6-17(18)24)13-20(29-30)19-8-9-25-23(28-19)26-14-10-15(32-2)12-16(11-14)33-3;/h8-13,17-18H,4-7,24H2,1-3H3,(H,27,31)(H,25,26,28);1H/t17-,18+;/m1./s1.
What are the key properties of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride?
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride has a molecular weight of 487.99 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 163218232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).