tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate

C33H38ClFN6O3S — CID 170387409

About tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate

tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate (PubChem CID 170387409) has the molecular formula C33H38ClFN6O3S and a molecular weight of 653.22 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate
• PubChem CID: 170387409
• Molecular Formula: C33H38ClFN6O3S
• Molecular Weight: 653.22 g/mol
• Exact Mass: 652.24
• IUPAC Name: tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate
• SMILES: CN(C)C1CN(c2nc(N=S3CCC(NC(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
• InChI: InChI=1S/C33H38ClFN6O3S/c1-33(2,3)44-32(43)36-20-10-12-45(13-11-20)39-30-25-16-26(34)27(24-15-22(42)14-19-8-6-7-9-23(19)24)28(35)29(25)37-31(38-30)41-17-21(18-41)40(4)5/h6-9,14-16,20-21,42H,10-13,17-18H2,1-5H3,(H,36,43)
• InChIKey: VJOGBLZRKBZVHX-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.22
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate (CID 170387409) is tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate is CN(C)C1CN(c2nc(N=S3CCC(NC(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.

What is the InChIKey of tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate?

The InChIKey is VJOGBLZRKBZVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O3S/c1-33(2,3)44-32(43)36-20-10-12-45(13-11-20)39-30-25-16-26(34)27(24-15-22(42)14-19-8-6-7-9-23(19)24)28(35)29(25)37-31(38-30)41-17-21(18-41)40(4)5/h6-9,14-16,20-21,42H,10-13,17-18H2,1-5H3,(H,36,43).

What are the key properties of tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate?

tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate has a molecular weight of 653.22 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate is sourced from PubChem (CID 170387409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).