2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C25H26F3N7O3 — CID 163291243

IUPAC2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(C(N)=O)c(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H26F3N7O3/c1-34-9-11-35(12-10-34)23(37)15-7-8-19(20(13-15)38-2)32-24-30-14-16(21(29)36)22(33-24)31-18-6-4-3-5-17(18)25(26,27)28/h3-8,13-14H,9-12H2,1-2H3,(H2,29,36)(H2,30,31,32,33)
InChIKeyDCDPCJBMYREJNB-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.48
Rot. Bonds7

About 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 163291243) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID163291243
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(C(N)=O)c(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H26F3N7O3/c1-34-9-11-35(12-10-34)23(37)15-7-8-19(20(13-15)38-2)32-24-30-14-16(21(29)36)22(33-24)31-18-6-4-3-5-17(18)25(26,27)28/h3-8,13-14H,9-12H2,1-2H3,(H2,29,36)(H2,30,31,32,33)
InChIKeyDCDPCJBMYREJNB-UHFFFAOYSA-N
XLogP3.48
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335082
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175722224
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
[3-methoxy-4-[[4-(1H-pyrazol-5-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59606398
[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 70826382
2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 24967726
(4-methylpiperazin-1-yl)-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109230180

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 163291243) is 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(C(N)=O)c(Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is DCDPCJBMYREJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-34-9-11-35(12-10-34)23(37)15-7-8-19(20(13-15)38-2)32-24-30-14-16(21(29)36)22(33-24)31-18-6-4-3-5-17(18)25(26,27)28/h3-8,13-14H,9-12H2,1-2H3,(H2,29,36)(H2,30,31,32,33).
What are the key properties of 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).