6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C22H31FN8O2 — CID 75202517

IUPAC6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ncc(C#N)c(NC(C)C)n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H31FN8O2/c1-12(2)28-16-7-18(25-10-15(16)20(32)26-11-17(23)22(5,6)33)30-21-27-9-14(8-24)19(31-21)29-13(3)4/h7,9-10,12-13,17,33H,11H2,1-6H3,(H,26,32)(H3,25,27,28,29,30,31)/t17-/m1/s1
InChIKeyALONCNRAJSCSOQ-QGZVFWFLSA-N
MW458.54 g/mol
LogP2.97
Rot. Bonds10

About 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 75202517) has the molecular formula C22H31FN8O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID75202517
Molecular FormulaC22H31FN8O2
Molecular Weight458.54 g/mol
Exact Mass458.26
IUPAC Name6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ncc(C#N)c(NC(C)C)n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H31FN8O2/c1-12(2)28-16-7-18(25-10-15(16)20(32)26-11-17(23)22(5,6)33)30-21-27-9-14(8-24)19(31-21)29-13(3)4/h7,9-10,12-13,17,33H,11H2,1-6H3,(H,26,32)(H3,25,27,28,29,30,31)/t17-/m1/s1
InChIKeyALONCNRAJSCSOQ-QGZVFWFLSA-N
XLogP2.97
TPSA147.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 75202517) is 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ncc(C#N)c(NC(C)C)n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is ALONCNRAJSCSOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31FN8O2/c1-12(2)28-16-7-18(25-10-15(16)20(32)26-11-17(23)22(5,6)33)30-21-27-9-14(8-24)19(31-21)29-13(3)4/h7,9-10,12-13,17,33H,11H2,1-6H3,(H,26,32)(H3,25,27,28,29,30,31)/t17-/m1/s1.
What are the key properties of 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 2.97, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-cyano-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 75202517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).