4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H37FN6O3 — CID 168912259

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 168912259) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 168912259
• Molecular Formula: C35H37FN6O3
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.29
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CC6CCC(C5)N6)c4nc3C)c12
• InChI: InChI=1S/C35H37FN6O3/c1-3-26-29(36)7-4-22-14-25(43)15-28(31(22)26)27-16-30-32(37-21(27)2)33(42-17-23-5-6-24(18-42)38-23)40-34(39-30)45-20-35(8-9-35)19-41-10-12-44-13-11-41/h1,4,7,14-16,23-24,38,43H,5-6,8-13,17-20H2,2H3
• InChIKey: VXLNUDYTIZHKHM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 168912259) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CC6CCC(C5)N6)c4nc3C)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is VXLNUDYTIZHKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O3/c1-3-26-29(36)7-4-22-14-25(43)15-28(31(22)26)27-16-30-32(37-21(27)2)33(42-17-23-5-6-24(18-42)38-23)40-34(39-30)45-20-35(8-9-35)19-41-10-12-44-13-11-41/h1,4,7,14-16,23-24,38,43H,5-6,8-13,17-20H2,2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 608.72 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 168912259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).