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

C29H37FN6O6S — CID 67527893

IUPAC[2-[[2-(diethylamino)-5-[(4-fluorophenyl)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)cc2)cccc1OC(=O)N(C)C
InChIInChI=1S/C29H37FN6O6S/c1-8-25(37)42-26-22(12-11-13-24(26)41-29(38)34(6)7)32-27-23(18-31-28(33-27)35(9-2)10-3)36(19(4)5)43(39,40)21-16-14-20(30)15-17-21/h11-19H,8-10H2,1-7H3,(H,31,32,33)
InChIKeyKPGGAYIGYZMVJQ-UHFFFAOYSA-N
MW616.72 g/mol
LogP5.18
Rot. Bonds12

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

[2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (PubChem CID 67527893) has the molecular formula C29H37FN6O6S and a molecular weight of 616.72 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
PubChem CID67527893
Molecular FormulaC29H37FN6O6S
Molecular Weight616.72 g/mol
Exact Mass616.25
IUPAC Name[2-[[2-(diethylamino)-5-[(4-fluorophenyl)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)cc2)cccc1OC(=O)N(C)C
InChIInChI=1S/C29H37FN6O6S/c1-8-25(37)42-26-22(12-11-13-24(26)41-29(38)34(6)7)32-27-23(18-31-28(33-27)35(9-2)10-3)36(19(4)5)43(39,40)21-16-14-20(30)15-17-21/h11-19H,8-10H2,1-7H3,(H,31,32,33)
InChIKeyKPGGAYIGYZMVJQ-UHFFFAOYSA-N
XLogP5.18
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The IUPAC name of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (CID 67527893) is [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.
What is the SMILES notation for [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The canonical SMILES for [2-[[2-(diethylamino)-5-[(4-fluorophenyl)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)cc2)cccc1OC(=O)N(C)C.
What is the InChIKey of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The InChIKey is KPGGAYIGYZMVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O6S/c1-8-25(37)42-26-22(12-11-13-24(26)41-29(38)34(6)7)32-27-23(18-31-28(33-27)35(9-2)10-3)36(19(4)5)43(39,40)21-16-14-20(30)15-17-21/h11-19H,8-10H2,1-7H3,(H,31,32,33).
What are the key properties of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
[2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate has a molecular weight of 616.72 g/mol, XLogP of 5.18, 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-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is sourced from PubChem (CID 67527893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).