4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide

C24H31FN6O2 — CID 90155301

IUPAC4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
SMILESCC(C)(C)CNc1cc(Nc2ccc3nccnc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C24H31FN6O2/c1-23(2,3)14-30-18-11-21(31-15-6-7-17-19(10-15)27-9-8-26-17)28-12-16(18)22(32)29-13-20(25)24(4,5)33/h6-12,20,33H,13-14H2,1-5H3,(H,29,32)(H2,28,30,31)/t20-/m1/s1
InChIKeyDWKOYXDYDFCOTL-HXUWFJFHSA-N
MW454.55 g/mol
LogP4.07
Rot. Bonds8

About 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide

4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide (PubChem CID 90155301) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
PubChem CID90155301
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
SMILESCC(C)(C)CNc1cc(Nc2ccc3nccnc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C24H31FN6O2/c1-23(2,3)14-30-18-11-21(31-15-6-7-17-19(10-15)27-9-8-26-17)28-12-16(18)22(32)29-13-20(25)24(4,5)33/h6-12,20,33H,13-14H2,1-5H3,(H,29,32)(H2,28,30,31)/t20-/m1/s1
InChIKeyDWKOYXDYDFCOTL-HXUWFJFHSA-N
XLogP4.07
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide (CID 90155301) is 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide is CC(C)(C)CNc1cc(Nc2ccc3nccnc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is DWKOYXDYDFCOTL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-23(2,3)14-30-18-11-21(31-15-6-7-17-19(10-15)27-9-8-26-17)28-12-16(18)22(32)29-13-20(25)24(4,5)33/h6-12,20,33H,13-14H2,1-5H3,(H,29,32)(H2,28,30,31)/t20-/m1/s1.
What are the key properties of 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide?
4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).