[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C35H30F5N5O6 — CID 140509203

IUPAC[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)NCCCc2ccccc2)c(OC(=O)C(F)(F)F)c1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C35H30F5N5O6/c1-19-12-13-23(32(49)41-16-6-9-20-7-3-2-4-8-20)30(51-33(50)35(38,39)40)27(19)28-22-14-15-26(48)45(29-24(36)10-5-11-25(29)37)31(22)44-34(43-28)42-21(17-46)18-47/h2-5,7-8,10-15,21,46-47H,6,9,16-18H2,1H3,(H,41,49)(H,42,43,44)
InChIKeyILGSTWIYDMRKEZ-UHFFFAOYSA-N
MW711.64 g/mol
LogP4.63
Rot. Bonds12

About [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 140509203) has the molecular formula C35H30F5N5O6 and a molecular weight of 711.64 g/mol. Its IUPAC name is [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID140509203
Molecular FormulaC35H30F5N5O6
Molecular Weight711.64 g/mol
Exact Mass711.21
IUPAC Name[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)NCCCc2ccccc2)c(OC(=O)C(F)(F)F)c1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C35H30F5N5O6/c1-19-12-13-23(32(49)41-16-6-9-20-7-3-2-4-8-20)30(51-33(50)35(38,39)40)27(19)28-22-14-15-26(48)45(29-24(36)10-5-11-25(29)37)31(22)44-34(43-28)42-21(17-46)18-47/h2-5,7-8,10-15,21,46-47H,6,9,16-18H2,1H3,(H,41,49)(H,42,43,44)
InChIKeyILGSTWIYDMRKEZ-UHFFFAOYSA-N
XLogP4.63
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.64
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 140509203) is [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is Cc1ccc(C(=O)NCCCc2ccccc2)c(OC(=O)C(F)(F)F)c1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is ILGSTWIYDMRKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F5N5O6/c1-19-12-13-23(32(49)41-16-6-9-20-7-3-2-4-8-20)30(51-33(50)35(38,39)40)27(19)28-22-14-15-26(48)45(29-24(36)10-5-11-25(29)37)31(22)44-34(43-28)42-21(17-46)18-47/h2-5,7-8,10-15,21,46-47H,6,9,16-18H2,1H3,(H,41,49)(H,42,43,44).
What are the key properties of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 711.64 g/mol, XLogP of 4.63, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(3-phenylpropylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140509203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).