N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide

C25H31FN6O4 — CID 90155313

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCOc1ncnc2ccc(Nc3cc(NC4CCOCC4)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc12
InChIInChI=1S/C25H31FN6O4/c1-25(2,34)21(26)13-28-23(33)18-12-27-22(11-20(18)31-15-6-8-36-9-7-15)32-16-4-5-19-17(10-16)24(35-3)30-14-29-19/h4-5,10-12,14-15,21,34H,6-9,13H2,1-3H3,(H,28,33)(H2,27,31,32)/t21-/m1/s1
InChIKeyIECLUIRIWRBWHP-OAQYLSRUSA-N
MW498.56 g/mol
LogP3.21
Rot. Bonds9

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 90155313) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID90155313
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCOc1ncnc2ccc(Nc3cc(NC4CCOCC4)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc12
InChIInChI=1S/C25H31FN6O4/c1-25(2,34)21(26)13-28-23(33)18-12-27-22(11-20(18)31-15-6-8-36-9-7-15)32-16-4-5-19-17(10-16)24(35-3)30-14-29-19/h4-5,10-12,14-15,21,34H,6-9,13H2,1-3H3,(H,28,33)(H2,27,31,32)/t21-/m1/s1
InChIKeyIECLUIRIWRBWHP-OAQYLSRUSA-N
XLogP3.21
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 90155313) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide is COc1ncnc2ccc(Nc3cc(NC4CCOCC4)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc12.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is IECLUIRIWRBWHP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-25(2,34)21(26)13-28-23(33)18-12-27-22(11-20(18)31-15-6-8-36-9-7-15)32-16-4-5-19-17(10-16)24(35-3)30-14-29-19/h4-5,10-12,14-15,21,34H,6-9,13H2,1-3H3,(H,28,33)(H2,27,31,32)/t21-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-methoxyquinazolin-6-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).