2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C27H19F5N6OS — CID 52932234

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C27H19F5N6OS/c28-20-4-1-14(7-21(20)29)10-36-26(39)19-9-16(27(30,31)32)11-34-25(19)35-12-17-3-6-23(40-17)15-2-5-22-18(8-15)24(33)38-13-37-22/h1-9,11,13H,10,12H2,(H,34,35)(H,36,39)(H2,33,37,38)
InChIKeyVMMAPOUVZVYQLY-UHFFFAOYSA-N
MW570.55 g/mol
LogP6.17
Rot. Bonds7

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 52932234) has the molecular formula C27H19F5N6OS and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID52932234
Molecular FormulaC27H19F5N6OS
Molecular Weight570.55 g/mol
Exact Mass570.13
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C27H19F5N6OS/c28-20-4-1-14(7-21(20)29)10-36-26(39)19-9-16(27(30,31)32)11-34-25(19)35-12-17-3-6-23(40-17)15-2-5-22-18(8-15)24(33)38-13-37-22/h1-9,11,13H,10,12H2,(H,34,35)(H,36,39)(H2,33,37,38)
InChIKeyVMMAPOUVZVYQLY-UHFFFAOYSA-N
XLogP6.17
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 52932234) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Nc1ncnc2ccc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is VMMAPOUVZVYQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N6OS/c28-20-4-1-14(7-21(20)29)10-36-26(39)19-9-16(27(30,31)32)11-34-25(19)35-12-17-3-6-23(40-17)15-2-5-22-18(8-15)24(33)38-13-37-22/h1-9,11,13H,10,12H2,(H,34,35)(H,36,39)(H2,33,37,38).
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 570.55 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 52932234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).