4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol

C35H39FN6O3 — CID 176877423

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol (PubChem CID 176877423) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol
• PubChem CID: 176877423
• Molecular Formula: C35H39FN6O3
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.31
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC4(N5CCOCC5)CC4)nc3c2F)c2c3c(ccc2c1)CCCC3
• InChI: InChI=1S/C35H39FN6O3/c36-30-31(27-16-25(43)15-22-6-5-21-3-1-2-4-26(21)29(22)27)37-17-28-32(30)39-34(40-33(28)41-18-23-7-8-24(19-41)38-23)45-20-35(9-10-35)42-11-13-44-14-12-42/h5-6,15-17,23-24,38,43H,1-4,7-14,18-20H2
• InChIKey: OREILPOSFRSXNA-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol (CID 176877423) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC4(N5CCOCC5)CC4)nc3c2F)c2c3c(ccc2c1)CCCC3.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol?

The InChIKey is OREILPOSFRSXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3/c36-30-31(27-16-25(43)15-22-6-5-21-3-1-2-4-26(21)29(22)27)37-17-28-32(30)39-34(40-33(28)41-18-23-7-8-24(19-41)38-23)45-20-35(9-10-35)42-11-13-44-14-12-42/h5-6,15-17,23-24,38,43H,1-4,7-14,18-20H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol has a molecular weight of 610.73 g/mol, XLogP of 4.75, 6 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)-8-fluoro-2-[(1-morpholin-4-ylcyclopropyl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6,7,8-tetrahydrophenanthren-2-ol is sourced from PubChem (CID 176877423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).