3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one

C26H26ClF3N6O3 — CID 11444408

IUPAC3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2)N1CCOCC1
InChIInChI=1S/C26H26ClF3N6O3/c27-20-2-1-9-31-24(20)36-10-7-19-21(16-36)33-25(39-13-8-22(37)35-11-14-38-15-12-35)34-23(19)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,9H,7-8,10-16H2,(H,32,33,34)
InChIKeyIXMXLODYDSXXBV-UHFFFAOYSA-N
MW562.98 g/mol
LogP4.48
Rot. Bonds7

About 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one

3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one (PubChem CID 11444408) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one
PubChem CID11444408
Molecular FormulaC26H26ClF3N6O3
Molecular Weight562.98 g/mol
Exact Mass562.17
IUPAC Name3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2)N1CCOCC1
InChIInChI=1S/C26H26ClF3N6O3/c27-20-2-1-9-31-24(20)36-10-7-19-21(16-36)33-25(39-13-8-22(37)35-11-14-38-15-12-35)34-23(19)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,9H,7-8,10-16H2,(H,32,33,34)
InChIKeyIXMXLODYDSXXBV-UHFFFAOYSA-N
XLogP4.48
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.98
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one (CID 11444408) is 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one is O=C(CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2)N1CCOCC1.
What is the InChIKey of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
The InChIKey is IXMXLODYDSXXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c27-20-2-1-9-31-24(20)36-10-7-19-21(16-36)33-25(39-13-8-22(37)35-11-14-38-15-12-35)34-23(19)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,9H,7-8,10-16H2,(H,32,33,34).
What are the key properties of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one has a molecular weight of 562.98 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 11444408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).