4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

C32H35F2N5O2 — CID 175638313

About 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 175638313) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175638313
• Molecular Formula: C32H35F2N5O2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.28
• IUPAC Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)CC1(COc2nc(N3CC4(C)CC(C)(C3)N4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1
• InChI: InChI=1S/C32H35F2N5O2/c1-30-14-31(2,37-30)16-39(15-30)28-23-13-24(33)25(22-12-20(40)11-19-7-5-6-8-21(19)22)26(34)27(23)35-29(36-28)41-18-32(9-10-32)17-38(3)4/h5-8,11-13,37,40H,9-10,14-18H2,1-4H3
• InChIKey: UCRKLBNEKBWOSJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (CID 175638313) is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)CC1(COc2nc(N3CC4(C)CC(C)(C3)N4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1.

What is the InChIKey of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is UCRKLBNEKBWOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-30-14-31(2,37-30)16-39(15-30)28-23-13-24(33)25(22-12-20(40)11-19-7-5-6-8-21(19)22)26(34)27(23)35-29(36-28)41-18-32(9-10-32)17-38(3)4/h5-8,11-13,37,40H,9-10,14-18H2,1-4H3.

What are the key properties of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 559.66 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175638313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).