6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C22H20F3N7O2 — CID 155732379

IUPAC6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
SMILES[H]/N=C/n1cc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)cc/c1=N\[H].[H][H]
InChIInChI=1S/C22H18F3N7O2.H2/c1-34-16-5-3-15(4-6-16)32-19-14(9-28-21(30-19)29-11-22(23,24)25)8-17(20(32)33)13-2-7-18(27)31(10-13)12-26;/h2-10,12,26-27H,11H2,1H3,(H,28,29,30);1H/b26-12+,27-18+;
InChIKeyFXUDFAZCWVLWIA-QBZVVYQHSA-N
MW471.44 g/mol
LogP3.41
Rot. Bonds6

About 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 155732379) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

Compound Name6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
PubChem CID155732379
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
SMILES[H]/N=C/n1cc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)cc/c1=N\[H].[H][H]
InChIInChI=1S/C22H18F3N7O2.H2/c1-34-16-5-3-15(4-6-16)32-19-14(9-28-21(30-19)29-11-22(23,24)25)8-17(20(32)33)13-2-7-18(27)31(10-13)12-26;/h2-10,12,26-27H,11H2,1H3,(H,28,29,30);1H/b26-12+,27-18+;
InChIKeyFXUDFAZCWVLWIA-QBZVVYQHSA-N
XLogP3.41
TPSA121.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The IUPAC name of 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 155732379) is 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.
What is the SMILES notation for 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The canonical SMILES for 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is [H]/N=C/n1cc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)cc/c1=N\[H].[H][H].
What is the InChIKey of 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The InChIKey is FXUDFAZCWVLWIA-QBZVVYQHSA-N. The full InChI is InChI=1S/C22H18F3N7O2.H2/c1-34-16-5-3-15(4-6-16)32-19-14(9-28-21(30-19)29-11-22(23,24)25)8-17(20(32)33)13-2-7-18(27)31(10-13)12-26;/h2-10,12,26-27H,11H2,1H3,(H,28,29,30);1H/b26-12+,27-18+;.
What are the key properties of 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 471.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 155732379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).