2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C22H28FN7O2 — CID 59381833

IUPAC2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(NC4CCCC4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C22H28FN7O2/c1-14(31)29-9-11-30(12-10-29)16-7-5-15(6-8-16)26-22-25-13-18(23)21(28-22)27-19-4-2-3-17(19)20(24)32/h5-8,13,17,19H,2-4,9-12H2,1H3,(H2,24,32)(H2,25,26,27,28)
InChIKeyPKUPSLZAAWGXIV-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.09
Rot. Bonds6

About 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide

2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 59381833) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID59381833
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(NC4CCCC4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C22H28FN7O2/c1-14(31)29-9-11-30(12-10-29)16-7-5-15(6-8-16)26-22-25-13-18(23)21(28-22)27-19-4-2-3-17(19)20(24)32/h5-8,13,17,19H,2-4,9-12H2,1H3,(H2,24,32)(H2,25,26,27,28)
InChIKeyPKUPSLZAAWGXIV-UHFFFAOYSA-N
XLogP2.09
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1R,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 157393807
cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381852
2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494697
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
CID 58809888
trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 59381783
cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 68683774
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494700
cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58809825

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 59381833) is 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(NC4CCCC4C(N)=O)n3)cc2)CC1.
What is the InChIKey of 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is PKUPSLZAAWGXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O2/c1-14(31)29-9-11-30(12-10-29)16-7-5-15(6-8-16)26-22-25-13-18(23)21(28-22)27-19-4-2-3-17(19)20(24)32/h5-8,13,17,19H,2-4,9-12H2,1H3,(H2,24,32)(H2,25,26,27,28).
What are the key properties of 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 59381833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).