[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]-(4-methylmorpholin-2-yl)methanone

C30H36N8O3 — CID 139529544

IUPAC[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]-(4-methylmorpholin-2-yl)methanone
SMILESCN1CCOC(C(=O)N2CCc3nc(Nc4ncc5cc(C6COC6)nc(N6C7CCC6CC7)c5n4)ccc3C2)C1
InChIInChI=1S/C30H36N8O3/c1-36-10-11-41-25(15-36)29(39)37-9-8-23-18(14-37)2-7-26(32-23)34-30-31-13-19-12-24(20-16-40-17-20)33-28(27(19)35-30)38-21-3-4-22(38)6-5-21/h2,7,12-13,20-22,25H,3-6,8-11,14-17H2,1H3,(H,31,32,34,35)
InChIKeyZATQEPVVUXSSFL-UHFFFAOYSA-N
MW556.67 g/mol
LogP2.62
Rot. Bonds5

About [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]-(4-methylmorpholin-2-yl)methanone

[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]-(4-methylmorpholin-2-yl)methanone (PubChem CID 139529544) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is [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]-(4-methylmorpholin-2-yl)methanone.

Molecular Properties

Compound Name[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]-(4-methylmorpholin-2-yl)methanone
PubChem CID139529544
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name[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]-(4-methylmorpholin-2-yl)methanone
SMILESCN1CCOC(C(=O)N2CCc3nc(Nc4ncc5cc(C6COC6)nc(N6C7CCC6CC7)c5n4)ccc3C2)C1
InChIInChI=1S/C30H36N8O3/c1-36-10-11-41-25(15-36)29(39)37-9-8-23-18(14-37)2-7-26(32-23)34-30-31-13-19-12-24(20-16-40-17-20)33-28(27(19)35-30)38-21-3-4-22(38)6-5-21/h2,7,12-13,20-22,25H,3-6,8-11,14-17H2,1H3,(H,31,32,34,35)
InChIKeyZATQEPVVUXSSFL-UHFFFAOYSA-N
XLogP2.62
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [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]-(4-methylmorpholin-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-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methylmorpholin-2-yl)methanone?
The IUPAC name of [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]-(4-methylmorpholin-2-yl)methanone (CID 139529544) is [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]-(4-methylmorpholin-2-yl)methanone.
What is the SMILES notation for [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]-(4-methylmorpholin-2-yl)methanone?
The canonical SMILES for [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]-(4-methylmorpholin-2-yl)methanone is CN1CCOC(C(=O)N2CCc3nc(Nc4ncc5cc(C6COC6)nc(N6C7CCC6CC7)c5n4)ccc3C2)C1.
What is the InChIKey of [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]-(4-methylmorpholin-2-yl)methanone?
The InChIKey is ZATQEPVVUXSSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-36-10-11-41-25(15-36)29(39)37-9-8-23-18(14-37)2-7-26(32-23)34-30-31-13-19-12-24(20-16-40-17-20)33-28(27(19)35-30)38-21-3-4-22(38)6-5-21/h2,7,12-13,20-22,25H,3-6,8-11,14-17H2,1H3,(H,31,32,34,35).
What are the key properties of [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]-(4-methylmorpholin-2-yl)methanone?
[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]-(4-methylmorpholin-2-yl)methanone has a molecular weight of 556.67 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 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-(oxetan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methylmorpholin-2-yl)methanone is sourced from PubChem (CID 139529544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).