tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

C28H32ClF3N6O4 — CID 156692634

IUPACtert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1
InChIInChI=1S/C28H32ClF3N6O4/c1-26(2,3)41-24(39)36-21-8-7-18(28(30,31)32)22(35-21)16-14-20-17(13-19(16)29)23(34-15-33-20)37-9-11-38(12-10-37)25(40)42-27(4,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,35,36,39)
InChIKeyMDLZODSQUBBYDB-UHFFFAOYSA-N
MW609.05 g/mol
LogP6.77
Rot. Bonds3

About tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 156692634) has the molecular formula C28H32ClF3N6O4 and a molecular weight of 609.05 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID156692634
Molecular FormulaC28H32ClF3N6O4
Molecular Weight609.05 g/mol
Exact Mass608.21
IUPAC Nametert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1
InChIInChI=1S/C28H32ClF3N6O4/c1-26(2,3)41-24(39)36-21-8-7-18(28(30,31)32)22(35-21)16-14-20-17(13-19(16)29)23(34-15-33-20)37-9-11-38(12-10-37)25(40)42-27(4,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,35,36,39)
InChIKeyMDLZODSQUBBYDB-UHFFFAOYSA-N
XLogP6.77
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Divarasib
CID 146624881
US11236068, Example 54
CID 146624813
US11236068, Example 76
CID 146624816
US11236068, Example 8
CID 146624818
US11236068, Example 79a
CID 146624829
US11236068, Example 19
CID 146624830
US11236068, Example 46b
CID 146624832
US11236068, Example 41
CID 146624849
US11236068, Example 51
CID 146624852
US11236068, Example 23
CID 146624864
US11236068, Example 22
CID 146624876
US11236068, Example 50
CID 146624900

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 156692634) is tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-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]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.
What is the InChIKey of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is MDLZODSQUBBYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N6O4/c1-26(2,3)41-24(39)36-21-8-7-18(28(30,31)32)22(35-21)16-14-20-17(13-19(16)29)23(34-15-33-20)37-9-11-38(12-10-37)25(40)42-27(4,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,35,36,39).
What are the key properties of tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 609.05 g/mol, XLogP of 6.77, 3 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]-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156692634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).