N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide

C25H27N9OS — CID 88588919

IUPACN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide
SMILESCc1cnc(Nc2nc(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C25H27N9OS/c1-17-16-26-25(36-17)32-23-29-22(30-24(31-23)34-14-12-33(2)13-15-34)28-20-10-8-19(9-11-20)27-21(35)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,27,35)(H2,26,28,29,30,31,32)
InChIKeySWAFZPQYCXZNTH-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.13
Rot. Bonds7

About N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide (PubChem CID 88588919) has the molecular formula C25H27N9OS and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide
PubChem CID88588919
Molecular FormulaC25H27N9OS
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide
SMILESCc1cnc(Nc2nc(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C25H27N9OS/c1-17-16-26-25(36-17)32-23-29-22(30-24(31-23)34-14-12-33(2)13-15-34)28-20-10-8-19(9-11-20)27-21(35)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,27,35)(H2,26,28,29,30,31,32)
InChIKeySWAFZPQYCXZNTH-UHFFFAOYSA-N
XLogP4.13
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one
CID 158877549
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
CID 88588941
N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide
CID 88588989
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]propanamide
CID 88588953
N-[6-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-3-pyridinyl]benzamide
CID 70815466
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 88860936
2-[[4-(5-chlorothiophen-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
CID 70815918
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
2-(4-methylpiperazin-1-yl)-N-phenylpyrimidine-4-carboxamide
CID 109302090
5-methyl-N-[4-[(E)-2-phenylethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
CID 88591385
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(4-methylphenyl)pyridine-4-carboxamide
CID 70815864

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide?
The IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide (CID 88588919) is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide is Cc1cnc(Nc2nc(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1.
What is the InChIKey of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide?
The InChIKey is SWAFZPQYCXZNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9OS/c1-17-16-26-25(36-17)32-23-29-22(30-24(31-23)34-14-12-33(2)13-15-34)28-20-10-8-19(9-11-20)27-21(35)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,27,35)(H2,26,28,29,30,31,32).
What are the key properties of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide?
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide has a molecular weight of 501.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 88588919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).