3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

C28H24F5N7O5S — CID 87508037

IUPAC3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NC[C@@H](C)O)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23F2N7O3S.C2HF3O2/c1-13-6-7-15(23(37)34-25-29-8-9-39-25)10-16(13)20-17-12-31-26(38)35(21-18(27)4-3-5-19(21)28)22(17)33-24(32-20)30-11-14(2)36;3-2(4,5)1(6)7/h3-10,14,36H,11-12H2,1-2H3,(H,31,38)(H,29,34,37)(H,30,32,33);(H,6,7)/t14-;/m1./s1
InChIKeyPNGFDBKQUSSJAS-PFEQFJNWSA-N
MW665.60 g/mol
LogP5.23
Rot. Bonds7

About 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87508037) has the molecular formula C28H24F5N7O5S and a molecular weight of 665.60 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID87508037
Molecular FormulaC28H24F5N7O5S
Molecular Weight665.60 g/mol
Exact Mass665.15
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NC[C@@H](C)O)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23F2N7O3S.C2HF3O2/c1-13-6-7-15(23(37)34-25-29-8-9-39-25)10-16(13)20-17-12-31-26(38)35(21-18(27)4-3-5-19(21)28)22(17)33-24(32-20)30-11-14(2)36;3-2(4,5)1(6)7/h3-10,14,36H,11-12H2,1-2H3,(H,31,38)(H,29,34,37)(H,30,32,33);(H,6,7)/t14-;/m1./s1
InChIKeyPNGFDBKQUSSJAS-PFEQFJNWSA-N
XLogP5.23
TPSA169.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 59208063
3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 59208078
N-[3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(1,3-thiazol-2-yl)acetamide
CID 87508035
3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 159026726
3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59208130
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid
CID 87544479
3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 59208097
[2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 140509233
N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 59207994
3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 68585165
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
CID 143302506
3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide
CID 59208005

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 87508037) is 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NC[C@@H](C)O)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PNGFDBKQUSSJAS-PFEQFJNWSA-N. The full InChI is InChI=1S/C26H23F2N7O3S.C2HF3O2/c1-13-6-7-15(23(37)34-25-29-8-9-39-25)10-16(13)20-17-12-31-26(38)35(21-18(27)4-3-5-19(21)28)22(17)33-24(32-20)30-11-14(2)36;3-2(4,5)1(6)7/h3-10,14,36H,11-12H2,1-2H3,(H,31,38)(H,29,34,37)(H,30,32,33);(H,6,7)/t14-;/m1./s1.
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.60 g/mol, XLogP of 5.23, 7 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-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87508037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).