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

C30H36N8O2 — CID 139529182

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-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCc2nc(Nc3ncc4cc(C5COC5)nc(N5C6CCC5CC6)c4n3)ccc2C1
InChIInChI=1S/C30H36N8O2/c39-27(16-36-10-1-2-11-36)37-12-9-24-19(15-37)3-8-26(32-24)34-30-31-14-20-13-25(21-17-40-18-21)33-29(28(20)35-30)38-22-4-5-23(38)7-6-22/h3,8,13-14,21-23H,1-2,4-7,9-12,15-18H2,(H,31,32,34,35)
InChIKeyZBXWJDPVVBKSQR-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.39
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-pyrrolidin-1-ylethanone

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 (PubChem CID 139529182) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 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-pyrrolidin-1-ylethanone.

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-pyrrolidin-1-ylethanone
PubChem CID139529182
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
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-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCc2nc(Nc3ncc4cc(C5COC5)nc(N5C6CCC5CC6)c4n3)ccc2C1
InChIInChI=1S/C30H36N8O2/c39-27(16-36-10-1-2-11-36)37-12-9-24-19(15-37)3-8-26(32-24)34-30-31-14-20-13-25(21-17-40-18-21)33-29(28(20)35-30)38-22-4-5-23(38)7-6-22/h3,8,13-14,21-23H,1-2,4-7,9-12,15-18H2,(H,31,32,34,35)
InChIKeyZBXWJDPVVBKSQR-UHFFFAOYSA-N
XLogP3.39
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.39
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-pyrrolidin-1-ylethanone with MolForge

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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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone (CID 139529182) 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-pyrrolidin-1-ylethanone.
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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)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-pyrrolidin-1-ylethanone?
The InChIKey is ZBXWJDPVVBKSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c39-27(16-36-10-1-2-11-36)37-12-9-24-19(15-37)3-8-26(32-24)34-30-31-14-20-13-25(21-17-40-18-21)33-29(28(20)35-30)38-22-4-5-23(38)7-6-22/h3,8,13-14,21-23H,1-2,4-7,9-12,15-18H2,(H,31,32,34,35).
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-pyrrolidin-1-ylethanone?
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 has a molecular weight of 540.67 g/mol, XLogP of 3.39, 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 139529182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).