5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C24H21F3N6 — CID 25061872

IUPAC5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cc(C2CC2)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIInChI=1S/C24H21F3N6/c25-24(26,27)22-6-1-15(11-29-22)12-30-23-19-13-33(8-7-20(19)31-14-32-23)21-5-4-17(16-2-3-16)9-18(21)10-28/h1,4-6,9,11,14,16H,2-3,7-8,12-13H2,(H,30,31,32)
InChIKeySJEKZQLZHAPABT-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.81
Rot. Bonds5

About 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25061872) has the molecular formula C24H21F3N6 and a molecular weight of 450.47 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25061872
Molecular FormulaC24H21F3N6
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cc(C2CC2)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIInChI=1S/C24H21F3N6/c25-24(26,27)22-6-1-15(11-29-22)12-30-23-19-13-33(8-7-20(19)31-14-32-23)21-5-4-17(16-2-3-16)9-18(21)10-28/h1,4-6,9,11,14,16H,2-3,7-8,12-13H2,(H,30,31,32)
InChIKeySJEKZQLZHAPABT-UHFFFAOYSA-N
XLogP4.81
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25061872) is 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is N#Cc1cc(C2CC2)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1.
What is the InChIKey of 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is SJEKZQLZHAPABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6/c25-24(26,27)22-6-1-15(11-29-22)12-30-23-19-13-33(8-7-20(19)31-14-32-23)21-5-4-17(16-2-3-16)9-18(21)10-28/h1,4-6,9,11,14,16H,2-3,7-8,12-13H2,(H,30,31,32).
What are the key properties of 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 450.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25061872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).