[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate

C29H36F2N6O6S — CID 67527809

IUPAC[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C(C)C)S(=O)(=O)c2ccc(F)c(F)c2)cccc1OC(=O)N(C)C
InChIInChI=1S/C29H36F2N6O6S/c1-8-25(38)43-26-22(12-11-13-24(26)42-29(39)35(6)7)33-27-23(17-32-28(34-27)36(9-2)10-3)37(18(4)5)44(40,41)19-14-15-20(30)21(31)16-19/h11-18H,8-10H2,1-7H3,(H,32,33,34)
InChIKeyICJFQTMGZCBDBO-UHFFFAOYSA-N
MW634.71 g/mol
LogP5.32
Rot. Bonds12

About [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate

[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (PubChem CID 67527809) has the molecular formula C29H36F2N6O6S and a molecular weight of 634.71 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
PubChem CID67527809
Molecular FormulaC29H36F2N6O6S
Molecular Weight634.71 g/mol
Exact Mass634.24
IUPAC Name[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C(C)C)S(=O)(=O)c2ccc(F)c(F)c2)cccc1OC(=O)N(C)C
InChIInChI=1S/C29H36F2N6O6S/c1-8-25(38)43-26-22(12-11-13-24(26)42-29(39)35(6)7)33-27-23(17-32-28(34-27)36(9-2)10-3)37(18(4)5)44(40,41)19-14-15-20(30)21(31)16-19/h11-18H,8-10H2,1-7H3,(H,32,33,34)
InChIKeyICJFQTMGZCBDBO-UHFFFAOYSA-N
XLogP5.32
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-3-[[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 172291563
US10301320, Etsw ID SW203683
CID 72187846
4-[[4-[4-(Cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604530
3-[[4-[4-(Cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604531
2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide
CID 15605013
2-[3-[[5-Fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide
CID 15605018
2-[3-[[5-Fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]acetamide
CID 15605077
2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235573
2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235580
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235602
2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235677
2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235760

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The IUPAC name of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (CID 67527809) is [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.
What is the SMILES notation for [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The canonical SMILES for [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C(C)C)S(=O)(=O)c2ccc(F)c(F)c2)cccc1OC(=O)N(C)C.
What is the InChIKey of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The InChIKey is ICJFQTMGZCBDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O6S/c1-8-25(38)43-26-22(12-11-13-24(26)42-29(39)35(6)7)33-27-23(17-32-28(34-27)36(9-2)10-3)37(18(4)5)44(40,41)19-14-15-20(30)21(31)16-19/h11-18H,8-10H2,1-7H3,(H,32,33,34).
What are the key properties of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate has a molecular weight of 634.71 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is sourced from PubChem (CID 67527809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).