2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide

C20H24N8O2 — CID 66783466

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCC#N)n3)cc2)CC1
InChIInChI=1S/C20H24N8O2/c1-14(29)27-9-11-28(12-10-27)16-5-3-15(4-6-16)25-20-24-13-17(18(22)30)19(26-20)23-8-2-7-21/h3-6,13H,2,8-12H2,1H3,(H2,22,30)(H2,23,24,25,26)
InChIKeyFUDXGTLHDAKFNO-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.31
Rot. Bonds7

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide (PubChem CID 66783466) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
PubChem CID66783466
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCC#N)n3)cc2)CC1
InChIInChI=1S/C20H24N8O2/c1-14(29)27-9-11-28(12-10-27)16-5-3-15(4-6-16)25-20-24-13-17(18(22)30)19(26-20)23-8-2-7-21/h3-6,13H,2,8-12H2,1H3,(H2,22,30)(H2,23,24,25,26)
InChIKeyFUDXGTLHDAKFNO-UHFFFAOYSA-N
XLogP1.31
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide
CID 67184791
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
CID 44561164
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide
CID 163707067
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide (CID 66783466) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCC#N)n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide?
The InChIKey is FUDXGTLHDAKFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-14(29)27-9-11-28(12-10-27)16-5-3-15(4-6-16)25-20-24-13-17(18(22)30)19(26-20)23-8-2-7-21/h3-6,13H,2,8-12H2,1H3,(H2,22,30)(H2,23,24,25,26).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 66783466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).