N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

C24H28ClN5O3S — CID 67093777

IUPACN-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESCCc1cnc(Nc2cc(C)c(OC)c(Cl)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C24H28ClN5O3S/c1-4-17-14-26-24(29-19-11-15(2)22(33-3)21(25)12-19)30-23(17)28-18-7-5-16(6-8-18)13-27-34(31,32)20-9-10-20/h5-8,11-12,14,20,27H,4,9-10,13H2,1-3H3,(H2,26,28,29,30)
InChIKeyLGWNKCOAMSXFFT-UHFFFAOYSA-N
MW502.04 g/mol
LogP5.08
Rot. Bonds10

About N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (PubChem CID 67093777) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
PubChem CID67093777
Molecular FormulaC24H28ClN5O3S
Molecular Weight502.04 g/mol
Exact Mass501.16
IUPAC NameN-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESCCc1cnc(Nc2cc(C)c(OC)c(Cl)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C24H28ClN5O3S/c1-4-17-14-26-24(29-19-11-15(2)22(33-3)21(25)12-19)30-23(17)28-18-7-5-16(6-8-18)13-27-34(31,32)20-9-10-20/h5-8,11-12,14,20,27H,4,9-10,13H2,1-3H3,(H2,26,28,29,30)
InChIKeyLGWNKCOAMSXFFT-UHFFFAOYSA-N
XLogP5.08
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (CID 67093777) is N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is CCc1cnc(Nc2cc(C)c(OC)c(Cl)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1.
What is the InChIKey of N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The InChIKey is LGWNKCOAMSXFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c1-4-17-14-26-24(29-19-11-15(2)22(33-3)21(25)12-19)30-23(17)28-18-7-5-16(6-8-18)13-27-34(31,32)20-9-10-20/h5-8,11-12,14,20,27H,4,9-10,13H2,1-3H3,(H2,26,28,29,30).
What are the key properties of N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide has a molecular weight of 502.04 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 67093777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).