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

C17H23N7O3S — CID 67678363

IUPAC4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)ncc1C(N)=O
InChIInChI=1S/C17H23N7O3S/c1-19-16-14(15(18)25)11-20-17(22-16)21-12-3-5-13(6-4-12)23-7-9-24(10-8-23)28(2,26)27/h3-6,11H,7-10H2,1-2H3,(H2,18,25)(H2,19,20,21,22)
InChIKeyQWKLAFAJAARPND-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.44
Rot. Bonds6

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

4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 67678363) has the molecular formula C17H23N7O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID67678363
Molecular FormulaC17H23N7O3S
Molecular Weight405.48 g/mol
Exact Mass405.16
IUPAC Name4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)ncc1C(N)=O
InChIInChI=1S/C17H23N7O3S/c1-19-16-14(15(18)25)11-20-17(22-16)21-12-3-5-13(6-4-12)23-7-9-24(10-8-23)28(2,26)27/h3-6,11H,7-10H2,1-2H3,(H2,18,25)(H2,19,20,21,22)
InChIKeyQWKLAFAJAARPND-UHFFFAOYSA-N
XLogP0.44
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.44
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-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
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-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 67678363) is 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)ncc1C(N)=O.
What is the InChIKey of 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is QWKLAFAJAARPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3S/c1-19-16-14(15(18)25)11-20-17(22-16)21-12-3-5-13(6-4-12)23-7-9-24(10-8-23)28(2,26)27/h3-6,11H,7-10H2,1-2H3,(H2,18,25)(H2,19,20,21,22).
What are the key properties of 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 67678363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).