N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide

C24H28F2N6O3 — CID 90155283

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc3ccc(F)cc3n2)cc1NC1CCOCC1
InChIInChI=1S/C24H28F2N6O3/c1-24(2,34)20(26)13-28-22(33)17-12-27-21(10-19(17)30-16-5-7-35-8-6-16)32-23-29-11-14-3-4-15(25)9-18(14)31-23/h3-4,9-12,16,20,34H,5-8,13H2,1-2H3,(H,28,33)(H2,27,29,30,31,32)/t20-/m1/s1
InChIKeyDGRMBYMTSWHTHM-HXUWFJFHSA-N
MW486.52 g/mol
LogP3.34
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 90155283) has the molecular formula C24H28F2N6O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID90155283
Molecular FormulaC24H28F2N6O3
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc3ccc(F)cc3n2)cc1NC1CCOCC1
InChIInChI=1S/C24H28F2N6O3/c1-24(2,34)20(26)13-28-22(33)17-12-27-21(10-19(17)30-16-5-7-35-8-6-16)32-23-29-11-14-3-4-15(25)9-18(14)31-23/h3-4,9-12,16,20,34H,5-8,13H2,1-2H3,(H,28,33)(H2,27,29,30,31,32)/t20-/m1/s1
InChIKeyDGRMBYMTSWHTHM-HXUWFJFHSA-N
XLogP3.34
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 90155283) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc3ccc(F)cc3n2)cc1NC1CCOCC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is DGRMBYMTSWHTHM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28F2N6O3/c1-24(2,34)20(26)13-28-22(33)17-12-27-21(10-19(17)30-16-5-7-35-8-6-16)32-23-29-11-14-3-4-15(25)9-18(14)31-23/h3-4,9-12,16,20,34H,5-8,13H2,1-2H3,(H,28,33)(H2,27,29,30,31,32)/t20-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).