tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

C29H34ClF3N6O4 — CID 146652144

About tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146652144) has the molecular formula C29H34ClF3N6O4 and a molecular weight of 623.08 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146652144
• Molecular Formula: C29H34ClF3N6O4
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.23
• IUPAC Name: tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)ccc1CC(F)(F)F
• InChI: InChI=1S/C29H34ClF3N6O4/c1-27(2,3)42-25(40)37-23-17(15-29(31,32)33)7-8-21(36-23)18-14-22-19(13-20(18)30)24(35-16-34-22)38-9-11-39(12-10-38)26(41)43-28(4,5)6/h7-8,13-14,16H,9-12,15H2,1-6H3,(H,36,37,40)
• InChIKey: YOHPKVQYMYFKGP-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 146652144) is tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)ccc1CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is YOHPKVQYMYFKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O4/c1-27(2,3)42-25(40)37-23-17(15-29(31,32)33)7-8-21(36-23)18-14-22-19(13-20(18)30)24(35-16-34-22)38-9-11-39(12-10-38)26(41)43-28(4,5)6/h7-8,13-14,16H,9-12,15H2,1-6H3,(H,36,37,40).

What are the key properties of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 623.08 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146652144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).