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

C23H29N7O3 — CID 163218233

IUPACN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)cc(OC)c1
InChIInChI=1S/C23H29N7O3/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)/t17-,18+/m1/s1
InChIKeyJNAZGAXBFIRRLY-MSOLQXFVSA-N
MW451.53 g/mol
LogP2.64
Rot. Bonds7

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

N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 163218233) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID163218233
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC NameN-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)cc(OC)c1
InChIInChI=1S/C23H29N7O3/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)/t17-,18+/m1/s1
InChIKeyJNAZGAXBFIRRLY-MSOLQXFVSA-N
XLogP2.64
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.64
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?
The IUPAC name of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (CID 163218233) is N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is COc1cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)cc(OC)c1.
What is the InChIKey of N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is JNAZGAXBFIRRLY-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H29N7O3/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)/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?
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 2.64, 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 is sourced from PubChem (CID 163218233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).