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

C24H25F2N5O3 — CID 70656542

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H25F2N5O3/c1-12-8-13(9-19(32)24(12,2)34)14-6-7-28-11-18(14)30-23(33)21-17(27)10-29-22(31-21)20-15(25)4-3-5-16(20)26/h3-7,10-13,19,32,34H,8-9,27H2,1-2H3,(H,30,33)/t12-,13+,19+,24+/m0/s1
InChIKeyMQJKFTSCVWNMCE-KKJNKLJWSA-N
MW469.49 g/mol
LogP3.28
Rot. Bonds4

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

5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 70656542) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID70656542
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H25F2N5O3/c1-12-8-13(9-19(32)24(12,2)34)14-6-7-28-11-18(14)30-23(33)21-17(27)10-29-22(31-21)20-15(25)4-3-5-16(20)26/h3-7,10-13,19,32,34H,8-9,27H2,1-2H3,(H,30,33)/t12-,13+,19+,24+/m0/s1
InChIKeyMQJKFTSCVWNMCE-KKJNKLJWSA-N
XLogP3.28
TPSA134.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
3-amino-6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 66554686
3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide
CID 70655785
3-amino-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide
CID 70655914
3-amino-N-[4-[(1R,3R,4R,5S)-4-(fluoromethyl)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide
CID 70656150
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288
5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-4-(fluoromethyl)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 70656307
2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 66554861
3-amino-6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226384
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
5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 72549844
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4S,5R)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226386

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide (CID 70656542) is 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is MQJKFTSCVWNMCE-KKJNKLJWSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-12-8-13(9-19(32)24(12,2)34)14-6-7-28-11-18(14)30-23(33)21-17(27)10-29-22(31-21)20-15(25)4-3-5-16(20)26/h3-7,10-13,19,32,34H,8-9,27H2,1-2H3,(H,30,33)/t12-,13+,19+,24+/m0/s1.
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 70656542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).