3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid

C33H36F5N5O6 — CID 67512374

IUPAC3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCNC(=O)c1ccc(C)c(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35F2N5O4.C2HF3O2/c1-3-4-5-6-7-15-34-30(42)20-12-11-19(2)23(16-20)27-22-13-14-26(41)38(28-24(32)9-8-10-25(28)33)29(22)37-31(36-27)35-21(17-39)18-40;3-2(4,5)1(6)7/h8-14,16,21,39-40H,3-7,15,17-18H2,1-2H3,(H,34,42)(H,35,36,37);(H,6,7)
InChIKeyPJGJASHHDSDPNV-UHFFFAOYSA-N
MW693.67 g/mol
LogP5.13
Rot. Bonds13

About 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid

3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 67512374) has the molecular formula C33H36F5N5O6 and a molecular weight of 693.67 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID67512374
Molecular FormulaC33H36F5N5O6
Molecular Weight693.67 g/mol
Exact Mass693.26
IUPAC Name3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCNC(=O)c1ccc(C)c(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35F2N5O4.C2HF3O2/c1-3-4-5-6-7-15-34-30(42)20-12-11-19(2)23(16-20)27-22-13-14-26(41)38(28-24(32)9-8-10-25(28)33)29(22)37-31(36-27)35-21(17-39)18-40;3-2(4,5)1(6)7/h8-14,16,21,39-40H,3-7,15,17-18H2,1-2H3,(H,34,42)(H,35,36,37);(H,6,7)
InChIKeyPJGJASHHDSDPNV-UHFFFAOYSA-N
XLogP5.13
TPSA166.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.67
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 67512374) is 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid is CCCCCCCNC(=O)c1ccc(C)c(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PJGJASHHDSDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O4.C2HF3O2/c1-3-4-5-6-7-15-34-30(42)20-12-11-19(2)23(16-20)27-22-13-14-26(41)38(28-24(32)9-8-10-25(28)33)29(22)37-31(36-27)35-21(17-39)18-40;3-2(4,5)1(6)7/h8-14,16,21,39-40H,3-7,15,17-18H2,1-2H3,(H,34,42)(H,35,36,37);(H,6,7).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid?
3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 693.67 g/mol, XLogP of 5.13, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67512374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).