8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid

C33H29F6N5O4 — CID 44536680

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1-c1nc(NCC(O)CNCCc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28F3N5O2.C2HF3O2/c1-19-16-21(32)10-11-23(19)28-24-12-13-27(41)39(29-25(33)8-5-9-26(29)34)30(24)38-31(37-28)36-18-22(40)17-35-15-14-20-6-3-2-4-7-20;3-2(4,5)1(6)7/h2-13,16,22,35,40H,14-15,17-18H2,1H3,(H,36,37,38);(H,6,7)
InChIKeyQKDWHGMBNQUNCV-UHFFFAOYSA-N
MW673.61 g/mol
LogP5.41
Rot. Bonds10

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid (PubChem CID 44536680) has the molecular formula C33H29F6N5O4 and a molecular weight of 673.61 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
PubChem CID44536680
Molecular FormulaC33H29F6N5O4
Molecular Weight673.61 g/mol
Exact Mass673.21
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1-c1nc(NCC(O)CNCCc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28F3N5O2.C2HF3O2/c1-19-16-21(32)10-11-23(19)28-24-12-13-27(41)39(29-25(33)8-5-9-26(29)34)30(24)38-31(37-28)36-18-22(40)17-35-15-14-20-6-3-2-4-7-20;3-2(4,5)1(6)7/h2-13,16,22,35,40H,14-15,17-18H2,1H3,(H,36,37,38);(H,6,7)
InChIKeyQKDWHGMBNQUNCV-UHFFFAOYSA-N
XLogP5.41
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.61
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid (CID 44536680) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid is Cc1cc(F)ccc1-c1nc(NCC(O)CNCCc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is QKDWHGMBNQUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2.C2HF3O2/c1-19-16-21(32)10-11-23(19)28-24-12-13-27(41)39(29-25(33)8-5-9-26(29)34)30(24)38-31(37-28)36-18-22(40)17-35-15-14-20-6-3-2-4-7-20;3-2(4,5)1(6)7/h2-13,16,22,35,40H,14-15,17-18H2,1H3,(H,36,37,38);(H,6,7).
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 673.61 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-3-(2-phenylethylamino)propyl]amino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).