N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide

C24H29N5O4S — CID 25073792

IUPACN-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(C)c1OC
InChIInChI=1S/C24H29N5O4S/c1-14-10-17(29-34(30,31)19-7-8-19)6-9-20(14)27-23-16(3)13-25-24(28-23)26-18-11-15(2)22(33-5)21(12-18)32-4/h6,9-13,19,29H,7-8H2,1-5H3,(H2,25,26,27,28)
InChIKeyNMJQVMIRZLQQMY-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.81
Rot. Bonds9

About N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide

N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (PubChem CID 25073792) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
PubChem CID25073792
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC NameN-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(C)c1OC
InChIInChI=1S/C24H29N5O4S/c1-14-10-17(29-34(30,31)19-7-8-19)6-9-20(14)27-23-16(3)13-25-24(28-23)26-18-11-15(2)22(33-5)21(12-18)32-4/h6,9-13,19,29H,7-8H2,1-5H3,(H2,25,26,27,28)
InChIKeyNMJQVMIRZLQQMY-UHFFFAOYSA-N
XLogP4.81
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (CID 25073792) is N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is COc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(C)c1OC.
What is the InChIKey of N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The InChIKey is NMJQVMIRZLQQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-14-10-17(29-34(30,31)19-7-8-19)6-9-20(14)27-23-16(3)13-25-24(28-23)26-18-11-15(2)22(33-5)21(12-18)32-4/h6,9-13,19,29H,7-8H2,1-5H3,(H2,25,26,27,28).
What are the key properties of N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide has a molecular weight of 483.59 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is sourced from PubChem (CID 25073792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).