[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

C29H36N8O3 — CID 139529145

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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
SMILESCC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3C[C@@H](O)CN3C)C4)nc2c(N2C3CCC2CC3)n1
InChIInChI=1S/C29H36N8O3/c1-16(38)23-11-18-13-30-29(34-26(18)27(32-23)37-19-4-5-20(37)7-6-19)33-25-8-3-17-14-36(10-9-22(17)31-25)28(40)24-12-21(39)15-35(24)2/h3,8,11,13,16,19-21,24,38-39H,4-7,9-10,12,14-15H2,1-2H3,(H,30,31,33,34)/t16?,19?,20?,21-,24-/m1/s1
InChIKeyJWOYUFBEGUFLSS-ZOEZTWAASA-N
MW544.66 g/mol
LogP2.30
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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone (PubChem CID 139529145) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
PubChem CID139529145
Molecular FormulaC29H36N8O3
Molecular Weight544.66 g/mol
Exact Mass544.29
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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
SMILESCC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3C[C@@H](O)CN3C)C4)nc2c(N2C3CCC2CC3)n1
InChIInChI=1S/C29H36N8O3/c1-16(38)23-11-18-13-30-29(34-26(18)27(32-23)37-19-4-5-20(37)7-6-19)33-25-8-3-17-14-36(10-9-22(17)31-25)28(40)24-12-21(39)15-35(24)2/h3,8,11,13,16,19-21,24,38-39H,4-7,9-10,12,14-15H2,1-2H3,(H,30,31,33,34)/t16?,19?,20?,21-,24-/m1/s1
InChIKeyJWOYUFBEGUFLSS-ZOEZTWAASA-N
XLogP2.30
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone with MolForge

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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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone (CID 139529145) 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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone is CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3C[C@@H](O)CN3C)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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is JWOYUFBEGUFLSS-ZOEZTWAASA-N. The full InChI is InChI=1S/C29H36N8O3/c1-16(38)23-11-18-13-30-29(34-26(18)27(32-23)37-19-4-5-20(37)7-6-19)33-25-8-3-17-14-36(10-9-22(17)31-25)28(40)24-12-21(39)15-35(24)2/h3,8,11,13,16,19-21,24,38-39H,4-7,9-10,12,14-15H2,1-2H3,(H,30,31,33,34)/t16?,19?,20?,21-,24-/m1/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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 544.66 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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]-[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 139529145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).