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

C26H20F2N6OS — CID 67086061

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)NCc4cc(F)ccc4F)s3)cc12
InChIInChI=1S/C26H20F2N6OS/c27-17-4-6-21(28)16(10-17)12-32-26(35)19-2-1-9-30-25(19)31-13-18-5-8-23(36-18)15-3-7-22-20(11-15)24(29)34-14-33-22/h1-11,14H,12-13H2,(H,30,31)(H,32,35)(H2,29,33,34)
InChIKeyQSNMDWMGEPUUBZ-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.16
Rot. Bonds7

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

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 67086061) has the molecular formula C26H20F2N6OS and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID67086061
Molecular FormulaC26H20F2N6OS
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)NCc4cc(F)ccc4F)s3)cc12
InChIInChI=1S/C26H20F2N6OS/c27-17-4-6-21(28)16(10-17)12-32-26(35)19-2-1-9-30-25(19)31-13-18-5-8-23(36-18)15-3-7-22-20(11-15)24(29)34-14-33-22/h1-11,14H,12-13H2,(H,30,31)(H,32,35)(H2,29,33,34)
InChIKeyQSNMDWMGEPUUBZ-UHFFFAOYSA-N
XLogP5.16
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.16
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-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide (CID 67086061) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide is Nc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)NCc4cc(F)ccc4F)s3)cc12.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is QSNMDWMGEPUUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6OS/c27-17-4-6-21(28)16(10-17)12-32-26(35)19-2-1-9-30-25(19)31-13-18-5-8-23(36-18)15-3-7-22-20(11-15)24(29)34-14-33-22/h1-11,14H,12-13H2,(H,30,31)(H,32,35)(H2,29,33,34).
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 5.16, 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-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).