2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine

C27H26ClF3N6O2 — CID 3822451

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(Nc2nc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc3ccccc23)cc1OC
InChIInChI=1S/C27H26ClF3N6O2/c1-38-22-9-8-18(15-23(22)39-2)33-24-19-6-3-4-7-21(19)34-26(35-24)37-11-5-10-36(12-13-37)25-20(28)14-17(16-32-25)27(29,30)31/h3-4,6-9,14-16H,5,10-13H2,1-2H3,(H,33,34,35)
InChIKeyOPRPVTBCBVOJSN-UHFFFAOYSA-N
MW558.99 g/mol
LogP6.17
Rot. Bonds6

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine (PubChem CID 3822451) has the molecular formula C27H26ClF3N6O2 and a molecular weight of 558.99 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine
PubChem CID3822451
Molecular FormulaC27H26ClF3N6O2
Molecular Weight558.99 g/mol
Exact Mass558.18
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(Nc2nc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc3ccccc23)cc1OC
InChIInChI=1S/C27H26ClF3N6O2/c1-38-22-9-8-18(15-23(22)39-2)33-24-19-6-3-4-7-21(19)34-26(35-24)37-11-5-10-36(12-13-37)25-20(28)14-17(16-32-25)27(29,30)31/h3-4,6-9,14-16H,5,10-13H2,1-2H3,(H,33,34,35)
InChIKeyOPRPVTBCBVOJSN-UHFFFAOYSA-N
XLogP6.17
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine (CID 3822451) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine is COc1ccc(Nc2nc(N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc3ccccc23)cc1OC.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine?
The InChIKey is OPRPVTBCBVOJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2/c1-38-22-9-8-18(15-23(22)39-2)33-24-19-6-3-4-7-21(19)34-26(35-24)37-11-5-10-36(12-13-37)25-20(28)14-17(16-32-25)27(29,30)31/h3-4,6-9,14-16H,5,10-13H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine has a molecular weight of 558.99 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4-dimethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 3822451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).