4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide

C23H32N8O3 — CID 67184791

IUPAC4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NC(C)CC(C)C(N)=O)ncc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H32N8O3/c1-14(20(24)33)12-15(2)27-23-26-13-19(21(25)34)22(29-23)28-17-4-6-18(7-5-17)31-10-8-30(9-11-31)16(3)32/h4-7,13-15H,8-12H2,1-3H3,(H2,24,33)(H2,25,34)(H2,26,27,28,29)
InChIKeyXXLDEZIFYNAVHL-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.30
Rot. Bonds9

About 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide

4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide (PubChem CID 67184791) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide
PubChem CID67184791
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NC(C)CC(C)C(N)=O)ncc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H32N8O3/c1-14(20(24)33)12-15(2)27-23-26-13-19(21(25)34)22(29-23)28-17-4-6-18(7-5-17)31-10-8-30(9-11-31)16(3)32/h4-7,13-15H,8-12H2,1-3H3,(H2,24,33)(H2,25,34)(H2,26,27,28,29)
InChIKeyXXLDEZIFYNAVHL-UHFFFAOYSA-N
XLogP1.30
TPSA159.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide
CID 163707067
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 57480301
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide
CID 59199881
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide
CID 70952856
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide (CID 67184791) is 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3nc(NC(C)CC(C)C(N)=O)ncc3C(N)=O)cc2)CC1.
What is the InChIKey of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is XXLDEZIFYNAVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-14(20(24)33)12-15(2)27-23-26-13-19(21(25)34)22(29-23)28-17-4-6-18(7-5-17)31-10-8-30(9-11-31)16(3)32/h4-7,13-15H,8-12H2,1-3H3,(H2,24,33)(H2,25,34)(H2,26,27,28,29).
What are the key properties of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide?
4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 67184791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).