N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide

C25H27F2N7O2 — CID 166477812

IUPACN-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCN(C(C)=O)CC4)c(F)c3)n2)c1
InChIInChI=1S/C25H27F2N7O2/c1-3-23(36)29-17-5-4-6-18(13-17)31-25-28-15-21(27)24(32-25)30-19-7-8-22(20(26)14-19)34-11-9-33(10-12-34)16(2)35/h4-8,13-15H,3,9-12H2,1-2H3,(H,29,36)(H2,28,30,31,32)
InChIKeyUFGDTOYGBVWAKK-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.26
Rot. Bonds7

About N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide

N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 166477812) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID166477812
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC NameN-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCN(C(C)=O)CC4)c(F)c3)n2)c1
InChIInChI=1S/C25H27F2N7O2/c1-3-23(36)29-17-5-4-6-18(13-17)31-25-28-15-21(27)24(32-25)30-19-7-8-22(20(26)14-19)34-11-9-33(10-12-34)16(2)35/h4-8,13-15H,3,9-12H2,1-2H3,(H,29,36)(H2,28,30,31,32)
InChIKeyUFGDTOYGBVWAKK-UHFFFAOYSA-N
XLogP4.26
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
CID 141464443
1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11396903
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075
2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511116
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide?
The IUPAC name of N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide (CID 166477812) is N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCN(C(C)=O)CC4)c(F)c3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide?
The InChIKey is UFGDTOYGBVWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-3-23(36)29-17-5-4-6-18(13-17)31-25-28-15-21(27)24(32-25)30-19-7-8-22(20(26)14-19)34-11-9-33(10-12-34)16(2)35/h4-8,13-15H,3,9-12H2,1-2H3,(H,29,36)(H2,28,30,31,32).
What are the key properties of N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide?
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 495.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 166477812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).