[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

C30H38N8O2 — CID 139529154

IUPAC[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
SMILESCC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3CCCN(C)C3)C4)nc2c(N2C3CCC2CC3)n1
InChIInChI=1S/C30H38N8O2/c1-18(39)25-14-21-15-31-30(35-27(21)28(33-25)38-22-6-7-23(38)9-8-22)34-26-10-5-19-17-37(13-11-24(19)32-26)29(40)20-4-3-12-36(2)16-20/h5,10,14-15,18,20,22-23,39H,3-4,6-9,11-13,16-17H2,1-2H3,(H,31,32,34,35)/t18?,20-,22?,23?/m0/s1
InChIKeyOKYADSCKEYZKKL-DAJYHGBPSA-N
MW542.69 g/mol
LogP3.57
Rot. Bonds5

About [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

[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 (PubChem CID 139529154) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139529154
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name[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
SMILESCC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3CCCN(C)C3)C4)nc2c(N2C3CCC2CC3)n1
InChIInChI=1S/C30H38N8O2/c1-18(39)25-14-21-15-31-30(35-27(21)28(33-25)38-22-6-7-23(38)9-8-22)34-26-10-5-19-17-37(13-11-24(19)32-26)29(40)20-4-3-12-36(2)16-20/h5,10,14-15,18,20,22-23,39H,3-4,6-9,11-13,16-17H2,1-2H3,(H,31,32,34,35)/t18?,20-,22?,23?/m0/s1
InChIKeyOKYADSCKEYZKKL-DAJYHGBPSA-N
XLogP3.57
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3CCCN(C)C3)C4)nc2c(N2C3CCC2CC3)n1.
What is the InChIKey of [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?
The InChIKey is OKYADSCKEYZKKL-DAJYHGBPSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-18(39)25-14-21-15-31-30(35-27(21)28(33-25)38-22-6-7-23(38)9-8-22)34-26-10-5-19-17-37(13-11-24(19)32-26)29(40)20-4-3-12-36(2)16-20/h5,10,14-15,18,20,22-23,39H,3-4,6-9,11-13,16-17H2,1-2H3,(H,31,32,34,35)/t18?,20-,22?,23?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 542.69 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139529154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).