[2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C34H28F5N5O6 — CID 67511612

IUPAC[2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCc1cccc(C(OC(=O)C(F)(F)F)C(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1
InChIInChI=1S/C34H28F5N5O6/c1-17-5-3-6-19(13-17)29(50-32(49)34(37,38)39)31(48)40-20-10-9-18(2)23(14-20)27-22-11-12-26(47)44(28-24(35)7-4-8-25(28)36)30(22)43-33(42-27)41-21(15-45)16-46/h3-14,21,29,45-46H,15-16H2,1-2H3,(H,40,48)(H,41,42,43)
InChIKeyMNDPTFXIYQPAOQ-UHFFFAOYSA-N
MW697.62 g/mol
LogP4.89
Rot. Bonds10

About [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67511612) has the molecular formula C34H28F5N5O6 and a molecular weight of 697.62 g/mol. Its IUPAC name is [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID67511612
Molecular FormulaC34H28F5N5O6
Molecular Weight697.62 g/mol
Exact Mass697.20
IUPAC Name[2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCc1cccc(C(OC(=O)C(F)(F)F)C(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1
InChIInChI=1S/C34H28F5N5O6/c1-17-5-3-6-19(13-17)29(50-32(49)34(37,38)39)31(48)40-20-10-9-18(2)23(14-20)27-22-11-12-26(47)44(28-24(35)7-4-8-25(28)36)30(22)43-33(42-27)41-21(15-45)16-46/h3-14,21,29,45-46H,15-16H2,1-2H3,(H,40,48)(H,41,42,43)
InChIKeyMNDPTFXIYQPAOQ-UHFFFAOYSA-N
XLogP4.89
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.62
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoronaphthalene-1-carboxamide
CID 11948066
3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide
CID 11949280
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide
CID 11949282
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide
CID 11949283
2-(2,3-difluorophenyl)-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]acetamide
CID 11949342
2-(3,5-difluorophenyl)-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]acetamide
CID 11949343
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 11949414
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate
CID 18315712
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-1H-indene-5-carboxamide
CID 57742407
3-(8-(2,4-Difluorophenyl)-2-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl)benzoic acid
CID 59212737
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 67511609
[2-[[8-(2,6-Difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate
CID 67511610

Frequently Asked Questions

What is the IUPAC name of [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67511612) is [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is Cc1cccc(C(OC(=O)C(F)(F)F)C(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1.
What is the InChIKey of [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is MNDPTFXIYQPAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F5N5O6/c1-17-5-3-6-19(13-17)29(50-32(49)34(37,38)39)31(48)40-20-10-9-18(2)23(14-20)27-22-11-12-26(47)44(28-24(35)7-4-8-25(28)36)30(22)43-33(42-27)41-21(15-45)16-46/h3-14,21,29,45-46H,15-16H2,1-2H3,(H,40,48)(H,41,42,43).
What are the key properties of [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 697.62 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-1-(3-methylphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67511612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).