methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate

C25H30FN5O7S — CID 67286108

IUPACmethyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)Cc1c(C)cccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1F
InChIInChI=1S/C25H30FN5O7S/c1-15-7-6-8-19(17(15)14-39(33,34)28-10-9-22(32)37-4)30-24-18(26)13-27-25(31-24)29-16-11-20(35-2)23(38-5)21(12-16)36-3/h6-8,11-13,28H,9-10,14H2,1-5H3,(H2,27,29,30,31)
InChIKeyHIXMGJMITZMJKK-UHFFFAOYSA-N
MW563.61 g/mol
LogP3.42
Rot. Bonds13

About methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate

methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate (PubChem CID 67286108) has the molecular formula C25H30FN5O7S and a molecular weight of 563.61 g/mol. Its IUPAC name is methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate
PubChem CID67286108
Molecular FormulaC25H30FN5O7S
Molecular Weight563.61 g/mol
Exact Mass563.18
IUPAC Namemethyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)Cc1c(C)cccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1F
InChIInChI=1S/C25H30FN5O7S/c1-15-7-6-8-19(17(15)14-39(33,34)28-10-9-22(32)37-4)30-24-18(26)13-27-25(31-24)29-16-11-20(35-2)23(38-5)21(12-16)36-3/h6-8,11-13,28H,9-10,14H2,1-5H3,(H2,27,29,30,31)
InChIKeyHIXMGJMITZMJKK-UHFFFAOYSA-N
XLogP3.42
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane
CID 143265875
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 67093783
5-fluoro-4-N-(2-methoxyphenyl)-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 17311136
2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
CID 143878744
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate?
The IUPAC name of methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate (CID 67286108) is methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)Cc1c(C)cccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1F.
What is the InChIKey of methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate?
The InChIKey is HIXMGJMITZMJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O7S/c1-15-7-6-8-19(17(15)14-39(33,34)28-10-9-22(32)37-4)30-24-18(26)13-27-25(31-24)29-16-11-20(35-2)23(38-5)21(12-16)36-3/h6-8,11-13,28H,9-10,14H2,1-5H3,(H2,27,29,30,31).
What are the key properties of methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate?
methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate has a molecular weight of 563.61 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate is sourced from PubChem (CID 67286108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).