tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate

C27H34ClF3N8O2 — CID 148829073

About tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate

tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 148829073) has the molecular formula C27H34ClF3N8O2 and a molecular weight of 595.07 g/mol. Its IUPAC name is tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 148829073
• Molecular Formula: C27H34ClF3N8O2
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.24
• IUPAC Name: tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate
• SMILES: CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCNCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C27H34ClF3N8O2/c1-26(2,3)41-25(40)39(13-12-37(4)5)24-34-20-15-16(22-18(27(29,30)31)6-7-21(32)35-22)19(28)14-17(20)23(36-24)38-10-8-33-9-11-38/h6-7,14-15,33H,8-13H2,1-5H3,(H2,32,35)
• InChIKey: OTHWEFJFLJHBBU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate (CID 148829073) is tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate is CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCNCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.

What is the InChIKey of tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is OTHWEFJFLJHBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N8O2/c1-26(2,3)41-25(40)39(13-12-37(4)5)24-34-20-15-16(22-18(27(29,30)31)6-7-21(32)35-22)19(28)14-17(20)23(36-24)38-10-8-33-9-11-38/h6-7,14-15,33H,8-13H2,1-5H3,(H2,32,35).

What are the key properties of tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate?

tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 595.07 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperazin-1-ylquinazolin-2-yl]-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 148829073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).