2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

C20H24ClN7O2 — CID 44594939

IUPAC2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2Cl)CC1
InChIInChI=1S/C20H24ClN7O2/c1-12(29)27-6-8-28(9-7-27)17-5-4-14(10-16(17)21)25-20-23-11-15(18(22)30)19(26-20)24-13-2-3-13/h4-5,10-11,13H,2-3,6-9H2,1H3,(H2,22,30)(H2,23,24,25,26)
InChIKeySZDDQPRVZVVJRE-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.22
Rot. Bonds6

About 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (PubChem CID 44594939) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
PubChem CID44594939
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2Cl)CC1
InChIInChI=1S/C20H24ClN7O2/c1-12(29)27-6-8-28(9-7-27)17-5-4-14(10-16(17)21)25-20-23-11-15(18(22)30)19(26-20)24-13-2-3-13/h4-5,10-11,13H,2-3,6-9H2,1H3,(H2,22,30)(H2,23,24,25,26)
InChIKeySZDDQPRVZVVJRE-UHFFFAOYSA-N
XLogP2.22
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.22
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-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665616
4-(cyclopropylamino)-2-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 44594230
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-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
2-[(3-chloro-2H-indazol-5-yl)amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014871
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 139576136
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
2-[[1-(2-amino-2-oxoethyl)indazol-6-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014951
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44596071
4-(cyclopropylamino)-2-[3-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 44540822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (CID 44594939) is 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2Cl)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The InChIKey is SZDDQPRVZVVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-12(29)27-6-8-28(9-7-27)17-5-4-14(10-16(17)21)25-20-23-11-15(18(22)30)19(26-20)24-13-2-3-13/h4-5,10-11,13H,2-3,6-9H2,1H3,(H2,22,30)(H2,23,24,25,26).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44594939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).