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

C28H39FN8O — CID 166546813

IUPAC(3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
SMILESCC(C)c1cnc(N2CCC[C@H]2CN(C)C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C28H39FN8O/c1-18(2)21-14-32-26(37-11-6-7-19(37)16-35(4)5)22-15-31-25(13-20(21)22)33-24-8-10-30-27(34-24)36-12-9-23(38)28(3,29)17-36/h8,10,13-15,18-19,23,38H,6-7,9,11-12,16-17H2,1-5H3,(H,30,31,33,34)/t19-,23+,28-/m0/s1
InChIKeyIZOGLWXAEONGHY-KPJDJKPDSA-N
MW522.67 g/mol
LogP4.12
Rot. Bonds7

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

(3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol (PubChem CID 166546813) has the molecular formula C28H39FN8O and a molecular weight of 522.67 g/mol. Its IUPAC name is (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
PubChem CID166546813
Molecular FormulaC28H39FN8O
Molecular Weight522.67 g/mol
Exact Mass522.32
IUPAC Name(3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
SMILESCC(C)c1cnc(N2CCC[C@H]2CN(C)C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C28H39FN8O/c1-18(2)21-14-32-26(37-11-6-7-19(37)16-35(4)5)22-15-31-25(13-20(21)22)33-24-8-10-30-27(34-24)36-12-9-23(38)28(3,29)17-36/h8,10,13-15,18-19,23,38H,6-7,9,11-12,16-17H2,1-5H3,(H,30,31,33,34)/t19-,23+,28-/m0/s1
InChIKeyIZOGLWXAEONGHY-KPJDJKPDSA-N
XLogP4.12
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol (CID 166546813) is (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol is CC(C)c1cnc(N2CCC[C@H]2CN(C)C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
The InChIKey is IZOGLWXAEONGHY-KPJDJKPDSA-N. The full InChI is InChI=1S/C28H39FN8O/c1-18(2)21-14-32-26(37-11-6-7-19(37)16-35(4)5)22-15-31-25(13-20(21)22)33-24-8-10-30-27(34-24)36-12-9-23(38)28(3,29)17-36/h8,10,13-15,18-19,23,38H,6-7,9,11-12,16-17H2,1-5H3,(H,30,31,33,34)/t19-,23+,28-/m0/s1.
What are the key properties of (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
(3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol has a molecular weight of 522.67 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol is sourced from PubChem (CID 166546813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).