4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol

C32H37F2N5O2 — CID 166080674

About 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol

4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 166080674) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166080674
• Molecular Formula: C32H37F2N5O2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@@H]1CN(c2nc(OC[C@@]3(C)CCCC3N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(F)cc23)CCN1
• InChI: InChI=1S/C32H37F2N5O2/c1-19-17-39(13-12-35-19)30-24-16-25(33)27(23-15-21(40)14-20-8-5-6-9-22(20)23)28(34)29(24)36-31(37-30)41-18-32(2)11-7-10-26(32)38(3)4/h5-6,8-9,14-16,19,26,35,40H,7,10-13,17-18H2,1-4H3/t19-,26?,32-/m1/s1
• InChIKey: TZBVDLIEMKJGAA-KEFALMPOSA-N
• XLogP: 5.73
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• 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-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol (CID 166080674) is 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol is C[C@@H]1CN(c2nc(OC[C@@]3(C)CCCC3N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(F)cc23)CCN1.

What is the InChIKey of 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is TZBVDLIEMKJGAA-KEFALMPOSA-N. The full InChI is InChI=1S/C32H37F2N5O2/c1-19-17-39(13-12-35-19)30-24-16-25(33)27(23-15-21(40)14-20-8-5-6-9-22(20)23)28(34)29(24)36-31(37-30)41-18-32(2)11-7-10-26(32)38(3)4/h5-6,8-9,14-16,19,26,35,40H,7,10-13,17-18H2,1-4H3/t19-,26?,32-/m1/s1.

What are the key properties of 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 561.68 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1S)-2-(dimethylamino)-1-methylcyclopentyl]methoxy]-6,8-difluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166080674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).