4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C39H44F2N6O2 — CID 170926070

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 170926070) has the molecular formula C39H44F2N6O2 and a molecular weight of 666.82 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 170926070
• Molecular Formula: C39H44F2N6O2
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.35
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC[C@@H]6CN(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H44F2N6O2/c1-4-24-8-7-9-25-16-29(48)17-30(33(24)25)34-32(40)18-31-36(35(34)41)43-38(44-37(31)47-19-26-11-12-27(20-47)42-26)49-23-39(13-14-39)22-46-15-6-5-10-28(46)21-45(2)3/h1,7-9,16-18,26-28,42,48H,5-6,10-15,19-23H2,2-3H3/t26?,27?,28-/m1/s1
• InChIKey: ZVWFSWMZLHUZGI-KGRUDDIFSA-N
• XLogP: 5.93
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 170926070) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC[C@@H]6CN(C)C)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is ZVWFSWMZLHUZGI-KGRUDDIFSA-N. The full InChI is InChI=1S/C39H44F2N6O2/c1-4-24-8-7-9-25-16-29(48)17-30(33(24)25)34-32(40)18-31-36(35(34)41)43-38(44-37(31)47-19-26-11-12-27(20-47)42-26)49-23-39(13-14-39)22-46-15-6-5-10-28(46)21-45(2)3/h1,7-9,16-18,26-28,42,48H,5-6,10-15,19-23H2,2-3H3/t26?,27?,28-/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 666.82 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 170926070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).