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

C27H22F5N7O3S — CID 87508035

About 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

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 (PubChem CID 87508035) has the molecular formula C27H22F5N7O3S and a molecular weight of 619.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87508035
• Molecular Formula: C27H22F5N7O3S
• Molecular Weight: 619.58 g/mol
• Exact Mass: 619.14
• IUPAC Name: 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
• SMILES: Cc1ccc(N(C(=O)C(F)(F)F)c2nccs2)cc1-c1nc(NC[C@@H](C)O)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C27H22F5N7O3S/c1-13-6-7-15(38(23(41)27(30,31)32)26-33-8-9-43-26)10-16(13)20-17-12-35-25(42)39(21-18(28)4-3-5-19(21)29)22(17)37-24(36-20)34-11-14(2)40/h3-10,14,40H,11-12H2,1-2H3,(H,35,42)(H,34,36,37)/t14-/m1/s1
• InChIKey: MSFSZNWWZRNOQV-CQSZACIVSA-N
• XLogP: 5.57
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(N(C(=O)C(F)(F)F)c2nccs2)cc1-c1nc(NC[C@@H](C)O)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 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?

The InChIKey is MSFSZNWWZRNOQV-CQSZACIVSA-N. The full InChI is InChI=1S/C27H22F5N7O3S/c1-13-6-7-15(38(23(41)27(30,31)32)26-33-8-9-43-26)10-16(13)20-17-12-35-25(42)39(21-18(28)4-3-5-19(21)29)22(17)37-24(36-20)34-11-14(2)40/h3-10,14,40H,11-12H2,1-2H3,(H,35,42)(H,34,36,37)/t14-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 619.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87508035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).