2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C27H23F3N6O2 — CID 54761756

IUPAC2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ncccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H23F3N6O2/c1-2-4-18-13-19-14-33-26(34-20-8-6-17(7-9-20)23-15-31-11-12-38-23)35-24(19)36(25(18)37)16-22-21(27(28,29)30)5-3-10-32-22/h3,5-10,13-14,23,31H,11-12,15-16H2,1H3,(H,33,34,35)
InChIKeyXJANMVHDGGWIQM-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.03
Rot. Bonds5

About 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54761756) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54761756
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ncccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H23F3N6O2/c1-2-4-18-13-19-14-33-26(34-20-8-6-17(7-9-20)23-15-31-11-12-38-23)35-24(19)36(25(18)37)16-22-21(27(28,29)30)5-3-10-32-22/h3,5-10,13-14,23,31H,11-12,15-16H2,1H3,(H,33,34,35)
InChIKeyXJANMVHDGGWIQM-UHFFFAOYSA-N
XLogP4.03
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54761756) is 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ncccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XJANMVHDGGWIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-2-4-18-13-19-14-33-26(34-20-8-6-17(7-9-20)23-15-31-11-12-38-23)35-24(19)36(25(18)37)16-22-21(27(28,29)30)5-3-10-32-22/h3,5-10,13-14,23,31H,11-12,15-16H2,1H3,(H,33,34,35).
What are the key properties of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 520.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54761756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).