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

C25H20F2N6O2S2 — CID 67086136

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncccc4S(=O)(=O)NCc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C25H20F2N6O2S2/c26-19-6-3-15(10-20(19)27)12-33-37(34,35)23-2-1-9-29-25(23)30-13-17-5-8-22(36-17)16-4-7-21-18(11-16)24(28)32-14-31-21/h1-11,14,33H,12-13H2,(H,29,30)(H2,28,31,32)
InChIKeyYNBVBCRIBKINGD-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.70
Rot. Bonds8

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

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide (PubChem CID 67086136) has the molecular formula C25H20F2N6O2S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide
PubChem CID67086136
Molecular FormulaC25H20F2N6O2S2
Molecular Weight538.61 g/mol
Exact Mass538.11
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncccc4S(=O)(=O)NCc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C25H20F2N6O2S2/c26-19-6-3-15(10-20(19)27)12-33-37(34,35)23-2-1-9-29-25(23)30-13-17-5-8-22(36-17)16-4-7-21-18(11-16)24(28)32-14-31-21/h1-11,14,33H,12-13H2,(H,29,30)(H2,28,31,32)
InChIKeyYNBVBCRIBKINGD-UHFFFAOYSA-N
XLogP4.70
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]pyridine-3-sulfonamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide (CID 67086136) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide is Nc1ncnc2ccc(-c3ccc(CNc4ncccc4S(=O)(=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]pyridine-3-sulfonamide?
The InChIKey is YNBVBCRIBKINGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2S2/c26-19-6-3-15(10-20(19)27)12-33-37(34,35)23-2-1-9-29-25(23)30-13-17-5-8-22(36-17)16-4-7-21-18(11-16)24(28)32-14-31-21/h1-11,14,33H,12-13H2,(H,29,30)(H2,28,31,32).
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide has a molecular weight of 538.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]pyridine-3-sulfonamide is sourced from PubChem (CID 67086136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).