N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide

C31H41N7O3 — CID 135248396

IUPACN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide
SMILESCCCC(C)CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C)c1
InChIInChI=1S/C31H41N7O3/c1-6-8-21(2)17-29(40)33-24-9-7-10-25(18-24)34-30-22(3)20-32-31(36-30)35-27-12-11-26(19-28(27)41-5)38-15-13-37(14-16-38)23(4)39/h7,9-12,18-21H,6,8,13-17H2,1-5H3,(H,33,40)(H2,32,34,35,36)
InChIKeyIIWOUEZTFJXZEL-UHFFFAOYSA-N
MW559.72 g/mol
LogP5.71
Rot. Bonds11

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide (PubChem CID 135248396) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide
PubChem CID135248396
Molecular FormulaC31H41N7O3
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide
SMILESCCCC(C)CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C)c1
InChIInChI=1S/C31H41N7O3/c1-6-8-21(2)17-29(40)33-24-9-7-10-25(18-24)34-30-22(3)20-32-31(36-30)35-27-12-11-26(19-28(27)41-5)38-15-13-37(14-16-38)23(4)39/h7,9-12,18-21H,6,8,13-17H2,1-5H3,(H,33,40)(H2,32,34,35,36)
InChIKeyIIWOUEZTFJXZEL-UHFFFAOYSA-N
XLogP5.71
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160944810
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159382838
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464433
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158377575
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 161145025
2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
CID 156704686
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide (CID 135248396) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide is CCCC(C)CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide?
The InChIKey is IIWOUEZTFJXZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-6-8-21(2)17-29(40)33-24-9-7-10-25(18-24)34-30-22(3)20-32-31(36-30)35-27-12-11-26(19-28(27)41-5)38-15-13-37(14-16-38)23(4)39/h7,9-12,18-21H,6,8,13-17H2,1-5H3,(H,33,40)(H2,32,34,35,36).
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide has a molecular weight of 559.72 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide is sourced from PubChem (CID 135248396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).