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

C26H19F2IN6OS — CID 67085864

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncc(I)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C26H19F2IN6OS/c27-20-4-1-14(7-21(20)28)10-33-26(36)19-9-16(29)11-31-25(19)32-12-17-3-6-23(37-17)15-2-5-22-18(8-15)24(30)35-13-34-22/h1-9,11,13H,10,12H2,(H,31,32)(H,33,36)(H2,30,34,35)
InChIKeyMRAGRHDMTZWWLM-UHFFFAOYSA-N
MW628.45 g/mol
LogP5.76
Rot. Bonds7

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

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide (PubChem CID 67085864) has the molecular formula C26H19F2IN6OS and a molecular weight of 628.45 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide
PubChem CID67085864
Molecular FormulaC26H19F2IN6OS
Molecular Weight628.45 g/mol
Exact Mass628.04
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncc(I)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C26H19F2IN6OS/c27-20-4-1-14(7-21(20)28)10-33-26(36)19-9-16(29)11-31-25(19)32-12-17-3-6-23(37-17)15-2-5-22-18(8-15)24(30)35-13-34-22/h1-9,11,13H,10,12H2,(H,31,32)(H,33,36)(H2,30,34,35)
InChIKeyMRAGRHDMTZWWLM-UHFFFAOYSA-N
XLogP5.76
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.45
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-iodopyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide (CID 67085864) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide is Nc1ncnc2ccc(-c3ccc(CNc4ncc(I)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-iodopyridine-3-carboxamide?
The InChIKey is MRAGRHDMTZWWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2IN6OS/c27-20-4-1-14(7-21(20)28)10-33-26(36)19-9-16(29)11-31-25(19)32-12-17-3-6-23(37-17)15-2-5-22-18(8-15)24(30)35-13-34-22/h1-9,11,13H,10,12H2,(H,31,32)(H,33,36)(H2,30,34,35).
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-iodopyridine-3-carboxamide has a molecular weight of 628.45 g/mol, XLogP of 5.76, 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-iodopyridine-3-carboxamide is sourced from PubChem (CID 67085864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).