4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C20H27N7O3S — CID 58014823

IUPAC4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC4)n3)cc2)CC1
InChIInChI=1S/C20H27N7O3S/c1-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-2-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
InChIKeyJKSCADGEJBGYAM-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.37
Rot. Bonds7

About 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 58014823) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID58014823
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC4)n3)cc2)CC1
InChIInChI=1S/C20H27N7O3S/c1-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-2-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
InChIKeyJKSCADGEJBGYAM-UHFFFAOYSA-N
XLogP1.37
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.37
H-Bond Donors ≤ 53
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

4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44596071
2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665616
2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44539884
4-(cyclopropylamino)-2-[4-[2-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783455
4-(cyclobutylamino)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 58014750
4-(cyclopropylamino)-2-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014756
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
5-(cyclobutylamino)-3-(4-pyrrolidin-1-ylanilino)-1,2,4-triazine-6-carboxamide
CID 76902551

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 58014823) is 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC4)n3)cc2)CC1.
What is the InChIKey of 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is JKSCADGEJBGYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-2-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25).
What are the key properties of 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58014823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).