4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

C32H37F2N5O2 — CID 175638252

About 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 175638252) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175638252
• Molecular Formula: C32H37F2N5O2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CC[C@@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(F)cc23)C[C@@H](C)N1
• InChI: InChI=1S/C32H37F2N5O2/c1-5-21-16-39(15-19(2)35-21)30-25-14-26(33)27(24-13-22(40)12-20-8-6-7-9-23(20)24)28(34)29(25)36-31(37-30)41-18-32(10-11-32)17-38(3)4/h6-9,12-14,19,21,35,40H,5,10-11,15-18H2,1-4H3/t19-,21-/m1/s1
• InChIKey: WMRQSEMTHGCDPY-TZIWHRDSSA-N
• XLogP: 5.73
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.73
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-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (CID 175638252) is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is CC[C@@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(F)cc23)C[C@@H](C)N1.

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

The InChIKey is WMRQSEMTHGCDPY-TZIWHRDSSA-N. The full InChI is InChI=1S/C32H37F2N5O2/c1-5-21-16-39(15-19(2)35-21)30-25-14-26(33)27(24-13-22(40)12-20-8-6-7-9-23(20)24)28(34)29(25)36-31(37-30)41-18-32(10-11-32)17-38(3)4/h6-9,12-14,19,21,35,40H,5,10-11,15-18H2,1-4H3/t19-,21-/m1/s1.

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

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 561.68 g/mol, XLogP of 5.73, 8 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-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175638252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).