(3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol

C25H32FN7O — CID 166546919

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CCCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C25H32FN7O/c1-16(2)18-13-29-23(32-9-4-5-10-32)19-14-28-22(12-17(18)19)30-21-6-8-27-24(31-21)33-11-7-20(34)25(3,26)15-33/h6,8,12-14,16,20,34H,4-5,7,9-11,15H2,1-3H3,(H,27,28,30,31)/t20-,25+/m1/s1
InChIKeyLXLNCRKEDUWBJS-NLFFAJNJSA-N
MW465.58 g/mol
LogP4.19
Rot. Bonds5

About (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 166546919) has the molecular formula C25H32FN7O and a molecular weight of 465.58 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID166546919
Molecular FormulaC25H32FN7O
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CCCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C25H32FN7O/c1-16(2)18-13-29-23(32-9-4-5-10-32)19-14-28-22(12-17(18)19)30-21-6-8-27-24(31-21)33-11-7-20(34)25(3,26)15-33/h6,8,12-14,16,20,34H,4-5,7,9-11,15H2,1-3H3,(H,27,28,30,31)/t20-,25+/m1/s1
InChIKeyLXLNCRKEDUWBJS-NLFFAJNJSA-N
XLogP4.19
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol (CID 166546919) is (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1cnc(N2CCCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is LXLNCRKEDUWBJS-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H32FN7O/c1-16(2)18-13-29-23(32-9-4-5-10-32)19-14-28-22(12-17(18)19)30-21-6-8-27-24(31-21)33-11-7-20(34)25(3,26)15-33/h6,8,12-14,16,20,34H,4-5,7,9-11,15H2,1-3H3,(H,27,28,30,31)/t20-,25+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol?
(3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 465.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 166546919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).