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

C26H21F2N7OS — CID 67086257

IUPAC5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESNc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C26H21F2N7OS/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,10,12,29H2,(H,31,32)(H,33,36)(H2,30,34,35)
InChIKeyXGRKDMCBZRDXIQ-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.74
Rot. Bonds7

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

5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 67086257) has the molecular formula C26H21F2N7OS and a molecular weight of 517.57 g/mol. Its IUPAC name is 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID67086257
Molecular FormulaC26H21F2N7OS
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESNc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C26H21F2N7OS/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,10,12,29H2,(H,31,32)(H,33,36)(H2,30,34,35)
InChIKeyXGRKDMCBZRDXIQ-UHFFFAOYSA-N
XLogP4.74
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2,6-dimethyl-N-(6-methylpyridin-3-yl)quinazoline-8-carboxamide
CID 53326214
N-(5-fluoro-2-pyridinyl)-6-[fluoro(pyrimidin-5-yl)methyl]quinoline-8-carboxamide
CID 118400860
4-[[6-(5-Thiazolyl)-8-(trifluoromethyl)-4-quinazolinyl]amino]benzamide
CID 118736875
US20230303553, Example 47
CID 169073897
4-[[3-[(5-Pyrrolidin-1-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 46868960
2-(2-(pyrimidin-5-ylamino)quinolin-8-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 89784123
N-(2-aminoethyl)-4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzamide
CID 44406470
N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 44525965
(S)-2-(1H-indol-5-yl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52941254
(S)-4-(piperidin-3-ylamino)-2-(quinolin-3-yl)thieno[3,2-c]pyridine-7-carboxamide
CID 52941316
(S)-4-(piperidin-3-ylamino)-2-(quinolin-6-yl)thieno[3,2-c]pyridine-7-carboxamide
CID 52941333
(S)-2-(1-methyl-1H-indol-5-yl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52944963

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 67086257) is 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is Nc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is XGRKDMCBZRDXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7OS/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,10,12,29H2,(H,31,32)(H,33,36)(H2,30,34,35).
What are the key properties of 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).