2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile

C26H31FN8O — CID 175860103

IUPAC2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)c1cnc(N2CC(CC#N)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H31FN8O/c1-16(2)19-11-31-24(35-13-17(14-35)4-7-28)20-12-30-23(10-18(19)20)32-22-5-8-29-25(33-22)34-9-6-21(36)26(3,27)15-34/h5,8,10-12,16-17,21,36H,4,6,9,13-15H2,1-3H3,(H,29,30,32,33)/t21-,26+/m1/s1
InChIKeyDHBJKAGYZPZKHK-RLWLMLJZSA-N
MW490.59 g/mol
LogP3.94
Rot. Bonds6

About 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile

2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 175860103) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID175860103
Molecular FormulaC26H31FN8O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)c1cnc(N2CC(CC#N)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H31FN8O/c1-16(2)19-11-31-24(35-13-17(14-35)4-7-28)20-12-30-23(10-18(19)20)32-22-5-8-29-25(33-22)34-9-6-21(36)26(3,27)15-34/h5,8,10-12,16-17,21,36H,4,6,9,13-15H2,1-3H3,(H,29,30,32,33)/t21-,26+/m1/s1
InChIKeyDHBJKAGYZPZKHK-RLWLMLJZSA-N
XLogP3.94
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

(3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
CID 156550504
1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
CID 166547192
1-[6-[[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-ol
CID 167277205
N-[(1R)-1-amino-2-fluoroethyl]-6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxamide
CID 166550039
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 167276857
(8R)-5-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-5-azaspiro[2.5]octan-8-ol
CID 166546780
N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 166547088
6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-N-(3-hydroxycyclobutyl)-4-propan-2-yl-2,7-naphthyridine-1-carboxamide
CID 166549849
CID 166549840
CID 166549840
4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one
CID 167440710
1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone
CID 166550029
8-(3-ethylazetidin-1-yl)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine;molecular hydrogen
CID 156802140

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile (CID 175860103) is 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile is CC(C)c1cnc(N2CC(CC#N)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is DHBJKAGYZPZKHK-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-16(2)19-11-31-24(35-13-17(14-35)4-7-28)20-12-30-23(10-18(19)20)32-22-5-8-29-25(33-22)34-9-6-21(36)26(3,27)15-34/h5,8,10-12,16-17,21,36H,4,6,9,13-15H2,1-3H3,(H,29,30,32,33)/t21-,26+/m1/s1.
What are the key properties of 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 490.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 175860103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).