N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide

C34H42F3N9O4 — CID 118121475

IUPACN-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C34H42F3N9O4/c1-6-31(49)42(4)29-19-24(45-15-11-43(12-16-45)22(2)47)7-9-27(29)39-32-26(34(35,36)37)21-38-33(41-32)40-28-10-8-25(20-30(28)50-5)46-17-13-44(14-18-46)23(3)48/h7-10,19-21H,6,11-18H2,1-5H3,(H2,38,39,40,41)
InChIKeyGCADFDJHXXGQKH-UHFFFAOYSA-N
MW697.76 g/mol
LogP4.70
Rot. Bonds9

About N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide

N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide (PubChem CID 118121475) has the molecular formula C34H42F3N9O4 and a molecular weight of 697.76 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide
PubChem CID118121475
Molecular FormulaC34H42F3N9O4
Molecular Weight697.76 g/mol
Exact Mass697.33
IUPAC NameN-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C34H42F3N9O4/c1-6-31(49)42(4)29-19-24(45-15-11-43(12-16-45)22(2)47)7-9-27(29)39-32-26(34(35,36)37)21-38-33(41-32)40-28-10-8-25(20-30(28)50-5)46-17-13-44(14-18-46)23(3)48/h7-10,19-21H,6,11-18H2,1-5H3,(H2,38,39,40,41)
InChIKeyGCADFDJHXXGQKH-UHFFFAOYSA-N
XLogP4.70
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.76
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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R-343
CID 10344820
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
example 10 [CN110740999A]
CID 142497307
N-(2-(2-(2-Methoxy-4-morpholinophenylamino)-5-fluoropyrimidin-4-ylamino)phenyl)methanesulfonamide
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CID 134457640
3-Amino-5-(6-(2-((1-isobutylpiperidin-2-yl)methylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858020
N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 56968072
N-[3-[7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341295
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341488
N-[3-[3-cyclopropyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341489
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide?
The IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide (CID 118121475) is N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide?
The canonical SMILES for N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide is CCC(=O)N(C)c1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide?
The InChIKey is GCADFDJHXXGQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N9O4/c1-6-31(49)42(4)29-19-24(45-15-11-43(12-16-45)22(2)47)7-9-27(29)39-32-26(34(35,36)37)21-38-33(41-32)40-28-10-8-25(20-30(28)50-5)46-17-13-44(14-18-46)23(3)48/h7-10,19-21H,6,11-18H2,1-5H3,(H2,38,39,40,41).
What are the key properties of N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide?
N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide has a molecular weight of 697.76 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 118121475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).