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

C19H25N7O3S — CID 44594940

IUPAC4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIInChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
InChIKeyPFDUPXGEXSITJW-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.98
Rot. Bonds7

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

4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44594940) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44594940
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIInChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
InChIKeyPFDUPXGEXSITJW-UHFFFAOYSA-N
XLogP0.98
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 44594940) is 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1.
What is the InChIKey of 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is PFDUPXGEXSITJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24).
What are the key properties of 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44594940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).