5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C23H21F3N6 — CID 25062141

IUPAC5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIInChI=1S/C23H21F3N6/c1-14-3-5-20(17(9-14)10-27)32-8-7-19-18(12-32)22(30-13-29-19)31-15(2)16-4-6-21(28-11-16)23(24,25)26/h3-6,9,11,13,15H,7-8,12H2,1-2H3,(H,29,30,31)/t15-/m1/s1
InChIKeySBBMJIATEIOEIQ-OAHLLOKOSA-N
MW438.46 g/mol
LogP4.81
Rot. Bonds4

About 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25062141) has the molecular formula C23H21F3N6 and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25062141
Molecular FormulaC23H21F3N6
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIInChI=1S/C23H21F3N6/c1-14-3-5-20(17(9-14)10-27)32-8-7-19-18(12-32)22(30-13-29-19)31-15(2)16-4-6-21(28-11-16)23(24,25)26/h3-6,9,11,13,15H,7-8,12H2,1-2H3,(H,29,30,31)/t15-/m1/s1
InChIKeySBBMJIATEIOEIQ-OAHLLOKOSA-N
XLogP4.81
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
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-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25062141) is 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is SBBMJIATEIOEIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21F3N6/c1-14-3-5-20(17(9-14)10-27)32-8-7-19-18(12-32)22(30-13-29-19)31-15(2)16-4-6-21(28-11-16)23(24,25)26/h3-6,9,11,13,15H,7-8,12H2,1-2H3,(H,29,30,31)/t15-/m1/s1.
What are the key properties of 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 438.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25062141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).