4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide

C32H35N9O4S2 — CID 139976591

IUPAC4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(=O)(=O)NC3CC3)cc2)nc(Nc2ccccc2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C32H35N9O4S2/c1-21(23-8-16-28(17-9-23)46(42,43)40-26-12-13-26)36-38-30-20-31(35-32(34-30)33-25-6-4-3-5-7-25)39-37-22(2)24-10-18-29(19-11-24)47(44,45)41-27-14-15-27/h3-11,16-20,26-27,40-41H,12-15H2,1-2H3,(H3,33,34,35,38,39)
InChIKeyMGHKDCQPNJDZPZ-UHFFFAOYSA-N
MW673.83 g/mol
LogP4.77
Rot. Bonds14

About 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide

4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 139976591) has the molecular formula C32H35N9O4S2 and a molecular weight of 673.83 g/mol. Its IUPAC name is 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
PubChem CID139976591
Molecular FormulaC32H35N9O4S2
Molecular Weight673.83 g/mol
Exact Mass673.23
IUPAC Name4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(=O)(=O)NC3CC3)cc2)nc(Nc2ccccc2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C32H35N9O4S2/c1-21(23-8-16-28(17-9-23)46(42,43)40-26-12-13-26)36-38-30-20-31(35-32(34-30)33-25-6-4-3-5-7-25)39-37-22(2)24-10-18-29(19-11-24)47(44,45)41-27-14-15-27/h3-11,16-20,26-27,40-41H,12-15H2,1-2H3,(H3,33,34,35,38,39)
InChIKeyMGHKDCQPNJDZPZ-UHFFFAOYSA-N
XLogP4.77
TPSA178.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.83
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide
CID 139976970
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
CID 139976484
2-N-[1-(4-fluorophenyl)ethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4079235
5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976110
2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976869
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[4-[2-(1-pyridin-4-ylethylidene)hydrazinyl]phenyl]pyrimidine-2,4,6-triamine
CID 139976309
5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976267
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 139976243
N-cyclopropyl-4-phenylbenzenesulfonamide
CID 110757630
N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 96996184
2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976678
N-cyclobutyl-4-(pyrimidin-2-ylamino)benzenesulfonamide
CID 142660407

Frequently Asked Questions

What is the IUPAC name of 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide (CID 139976591) is 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide is CC(=NNc1cc(NN=C(C)c2ccc(S(=O)(=O)NC3CC3)cc2)nc(Nc2ccccc2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is MGHKDCQPNJDZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O4S2/c1-21(23-8-16-28(17-9-23)46(42,43)40-26-12-13-26)36-38-30-20-31(35-32(34-30)33-25-6-4-3-5-7-25)39-37-22(2)24-10-18-29(19-11-24)47(44,45)41-27-14-15-27/h3-11,16-20,26-27,40-41H,12-15H2,1-2H3,(H3,33,34,35,38,39).
What are the key properties of 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide?
4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 673.83 g/mol, XLogP of 4.77, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 139976591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).