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

C28H39FN8O — CID 166546794

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CCCN(C(C)C)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C28H39FN8O/c1-18(2)21-14-32-26(37-11-6-10-36(17-37)19(3)4)22-15-31-25(13-20(21)22)33-24-7-9-30-27(34-24)35-12-8-23(38)28(5,29)16-35/h7,9,13-15,18-19,23,38H,6,8,10-12,16-17H2,1-5H3,(H,30,31,33,34)/t23-,28+/m1/s1
InChIKeyFQFPDQRNWQQWJL-LXFBAYGMSA-N
MW522.67 g/mol
LogP4.46
Rot. Bonds6

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-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-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 166546794) has the molecular formula C28H39FN8O and a molecular weight of 522.67 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-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-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID166546794
Molecular FormulaC28H39FN8O
Molecular Weight522.67 g/mol
Exact Mass522.32
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CCCN(C(C)C)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C28H39FN8O/c1-18(2)21-14-32-26(37-11-6-10-36(17-37)19(3)4)22-15-31-25(13-20(21)22)33-24-7-9-30-27(34-24)35-12-8-23(38)28(5,29)16-35/h7,9,13-15,18-19,23,38H,6,8,10-12,16-17H2,1-5H3,(H,30,31,33,34)/t23-,28+/m1/s1
InChIKeyFQFPDQRNWQQWJL-LXFBAYGMSA-N
XLogP4.46
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-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-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 166546794) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-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-(3-propan-2-yl-1,3-diazinan-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-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1cnc(N2CCCN(C(C)C)C2)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-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is FQFPDQRNWQQWJL-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H39FN8O/c1-18(2)21-14-32-26(37-11-6-10-36(17-37)19(3)4)22-15-31-25(13-20(21)22)33-24-7-9-30-27(34-24)35-12-8-23(38)28(5,29)16-35/h7,9,13-15,18-19,23,38H,6,8,10-12,16-17H2,1-5H3,(H,30,31,33,34)/t23-,28+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-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-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 522.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 166546794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).