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

C21H23Cl2N7O — CID 163218267

IUPACN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)cc1C(=O)N[C@H]1CCCC[C@H]1N
InChIInChI=1S/C21H23Cl2N7O/c1-30-19(20(31)27-16-5-3-2-4-15(16)24)11-18(29-30)17-6-7-25-21(28-17)26-14-9-12(22)8-13(23)10-14/h6-11,15-16H,2-5,24H2,1H3,(H,27,31)(H,25,26,28)/t15-,16+/m1/s1
InChIKeyPXSMLRKIAVTBQX-CVEARBPZSA-N
MW460.37 g/mol
LogP3.93
Rot. Bonds5

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

N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 163218267) has the molecular formula C21H23Cl2N7O and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID163218267
Molecular FormulaC21H23Cl2N7O
Molecular Weight460.37 g/mol
Exact Mass459.13
IUPAC NameN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)cc1C(=O)N[C@H]1CCCC[C@H]1N
InChIInChI=1S/C21H23Cl2N7O/c1-30-19(20(31)27-16-5-3-2-4-15(16)24)11-18(29-30)17-6-7-25-21(28-17)26-14-9-12(22)8-13(23)10-14/h6-11,15-16H,2-5,24H2,1H3,(H,27,31)(H,25,26,28)/t15-,16+/m1/s1
InChIKeyPXSMLRKIAVTBQX-CVEARBPZSA-N
XLogP3.93
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (CID 163218267) is N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)cc1C(=O)N[C@H]1CCCC[C@H]1N.
What is the InChIKey of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is PXSMLRKIAVTBQX-CVEARBPZSA-N. The full InChI is InChI=1S/C21H23Cl2N7O/c1-30-19(20(31)27-16-5-3-2-4-15(16)24)11-18(29-30)17-6-7-25-21(28-17)26-14-9-12(22)8-13(23)10-14/h6-11,15-16H,2-5,24H2,1H3,(H,27,31)(H,25,26,28)/t15-,16+/m1/s1.
What are the key properties of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163218267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).