5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

C24H26F2N6O2 — CID 72549613

IUPAC5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H]1C
InChIInChI=1S/C24H26F2N6O2/c1-12-8-13(9-17(27)22(12)34-2)14-6-7-29-11-19(14)31-24(33)21-18(28)10-30-23(32-21)20-15(25)4-3-5-16(20)26/h3-7,10-13,17,22H,8-9,27-28H2,1-2H3,(H,31,33)/t12-,13+,17+,22-/m0/s1
InChIKeyCHFXZLZGCMQMBM-UJDXADFNSA-N
MW468.51 g/mol
LogP3.51
Rot. Bonds5

About 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 72549613) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID72549613
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H]1C
InChIInChI=1S/C24H26F2N6O2/c1-12-8-13(9-17(27)22(12)34-2)14-6-7-29-11-19(14)31-24(33)21-18(28)10-30-23(32-21)20-15(25)4-3-5-16(20)26/h3-7,10-13,17,22H,8-9,27-28H2,1-2H3,(H,31,33)/t12-,13+,17+,22-/m0/s1
InChIKeyCHFXZLZGCMQMBM-UJDXADFNSA-N
XLogP3.51
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (CID 72549613) is 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is CO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H]1C.
What is the InChIKey of 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is CHFXZLZGCMQMBM-UJDXADFNSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-12-8-13(9-17(27)22(12)34-2)14-6-7-29-11-19(14)31-24(33)21-18(28)10-30-23(32-21)20-15(25)4-3-5-16(20)26/h3-7,10-13,17,22H,8-9,27-28H2,1-2H3,(H,31,33)/t12-,13+,17+,22-/m0/s1.
What are the key properties of 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 72549613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).