2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C26H32F3N9O2S — CID 70915778

IUPAC2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3cc(NCCCN4CCN(C)CC4)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C26H32F3N9O2S/c1-16-13-31-22(11-18(16)26(27,28)29)36-24(40)20-14-32-25(41-20)17(2)35-23(39)19-12-21(34-15-33-19)30-5-4-6-38-9-7-37(3)8-10-38/h11-15,17H,4-10H2,1-3H3,(H,35,39)(H,30,33,34)(H,31,36,40)
InChIKeyNPKOBLBTFNAQLU-UHFFFAOYSA-N
MW591.66 g/mol
LogP3.45
Rot. Bonds10

About 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 70915778) has the molecular formula C26H32F3N9O2S and a molecular weight of 591.66 g/mol. Its IUPAC name is 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID70915778
Molecular FormulaC26H32F3N9O2S
Molecular Weight591.66 g/mol
Exact Mass591.24
IUPAC Name2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3cc(NCCCN4CCN(C)CC4)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C26H32F3N9O2S/c1-16-13-31-22(11-18(16)26(27,28)29)36-24(40)20-14-32-25(41-20)17(2)35-23(39)19-12-21(34-15-33-19)30-5-4-6-38-9-7-37(3)8-10-38/h11-15,17H,4-10H2,1-3H3,(H,35,39)(H,30,33,34)(H,31,36,40)
InChIKeyNPKOBLBTFNAQLU-UHFFFAOYSA-N
XLogP3.45
TPSA128.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 70915778) is 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is Cc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3cc(NCCCN4CCN(C)CC4)ncn3)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NPKOBLBTFNAQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N9O2S/c1-16-13-31-22(11-18(16)26(27,28)29)36-24(40)20-14-32-25(41-20)17(2)35-23(39)19-12-21(34-15-33-19)30-5-4-6-38-9-7-37(3)8-10-38/h11-15,17H,4-10H2,1-3H3,(H,35,39)(H,30,33,34)(H,31,36,40).
What are the key properties of 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70915778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).