3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol

C32H38ClFN6O2 — CID 166072462

About 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol

3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol (PubChem CID 166072462) has the molecular formula C32H38ClFN6O2 and a molecular weight of 593.15 g/mol. Its IUPAC name is 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol.

Molecular Properties

• Compound Name: 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
• PubChem CID: 166072462
• Molecular Formula: C32H38ClFN6O2
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.27
• IUPAC Name: 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
• SMILES: Oc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CCCCC5)CC4)nc3c2F)c1
• InChI: InChI=1S/C32H38ClFN6O2/c33-25-13-22(41)12-23(26(25)19-4-5-19)28-27(34)29-24(14-35-28)30(40-15-20-6-7-21(16-40)36-20)38-31(37-29)42-18-32(8-9-32)17-39-10-2-1-3-11-39/h12-14,19-21,36,41H,1-11,15-18H2/t20-,21+
• InChIKey: DMAKDKOEEQGZDF-OYRHEFFESA-N
• XLogP: 5.65
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?

The IUPAC name of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol (CID 166072462) is 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol.

What is the SMILES notation for 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?

The canonical SMILES for 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol is Oc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CCCCC5)CC4)nc3c2F)c1.

What is the InChIKey of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?

The InChIKey is DMAKDKOEEQGZDF-OYRHEFFESA-N. The full InChI is InChI=1S/C32H38ClFN6O2/c33-25-13-22(41)12-23(26(25)19-4-5-19)28-27(34)29-24(14-35-28)30(40-15-20-6-7-21(16-40)36-20)38-31(37-29)42-18-32(8-9-32)17-39-10-2-1-3-11-39/h12-14,19-21,36,41H,1-11,15-18H2/t20-,21+.

What are the key properties of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?

3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol has a molecular weight of 593.15 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol is sourced from PubChem (CID 166072462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).