1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone

C31H37FN8O2 — CID 139529270

IUPAC1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone
SMILESO=C(CN1CCCC(F)C1)N1CCc2nc(Nc3ncc4cc(C5COC5)nc(N5C6CCC5CC6)c4n3)ccc2C1
InChIInChI=1S/C31H37FN8O2/c32-22-2-1-10-38(15-22)16-28(41)39-11-9-25-19(14-39)3-8-27(34-25)36-31-33-13-20-12-26(21-17-42-18-21)35-30(29(20)37-31)40-23-4-5-24(40)7-6-23/h3,8,12-13,21-24H,1-2,4-7,9-11,14-18H2,(H,33,34,36,37)
InChIKeyJJHTYOKXYBROCI-UHFFFAOYSA-N
MW572.69 g/mol
LogP3.73
Rot. Bonds6

About 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone

1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone (PubChem CID 139529270) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone
PubChem CID139529270
Molecular FormulaC31H37FN8O2
Molecular Weight572.69 g/mol
Exact Mass572.30
IUPAC Name1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone
SMILESO=C(CN1CCCC(F)C1)N1CCc2nc(Nc3ncc4cc(C5COC5)nc(N5C6CCC5CC6)c4n3)ccc2C1
InChIInChI=1S/C31H37FN8O2/c32-22-2-1-10-38(15-22)16-28(41)39-11-9-25-19(14-39)3-8-27(34-25)36-31-33-13-20-12-26(21-17-42-18-21)35-30(29(20)37-31)40-23-4-5-24(40)7-6-23/h3,8,12-13,21-24H,1-2,4-7,9-11,14-18H2,(H,33,34,36,37)
InChIKeyJJHTYOKXYBROCI-UHFFFAOYSA-N
XLogP3.73
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone with MolForge

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Related Compounds

1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylethanone
CID 139529182
1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-piperidin-1-ylethanone
CID 139529402
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 139529154
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone
CID 139529401
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
CID 139529351
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
CID 139529145
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
CID 139529237
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone
CID 139529302
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone
CID 139529299
1-[2-[[6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529256
1-[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 66549644
(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-[[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529582

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone?
The IUPAC name of 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone (CID 139529270) is 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone?
The canonical SMILES for 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone is O=C(CN1CCCC(F)C1)N1CCc2nc(Nc3ncc4cc(C5COC5)nc(N5C6CCC5CC6)c4n3)ccc2C1.
What is the InChIKey of 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone?
The InChIKey is JJHTYOKXYBROCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O2/c32-22-2-1-10-38(15-22)16-28(41)39-11-9-25-19(14-39)3-8-27(34-25)36-31-33-13-20-12-26(21-17-42-18-21)35-30(29(20)37-31)40-23-4-5-24(40)7-6-23/h3,8,12-13,21-24H,1-2,4-7,9-11,14-18H2,(H,33,34,36,37).
What are the key properties of 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone?
1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone has a molecular weight of 572.69 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(3-fluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 139529270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).