(3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile

C24H25ClN8O — CID 137349319

IUPAC(3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile
SMILESCOc1ccccc1[C@H](N)CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12
InChIInChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKeyTVYFBBBTUXLKKX-WOJBJXKFSA-N
MW476.97 g/mol
LogP4.27
Rot. Bonds9

About (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile

(3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile (PubChem CID 137349319) has the molecular formula C24H25ClN8O and a molecular weight of 476.97 g/mol. Its IUPAC name is (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile
PubChem CID137349319
Molecular FormulaC24H25ClN8O
Molecular Weight476.97 g/mol
Exact Mass476.18
IUPAC Name(3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile
SMILESCOc1ccccc1[C@H](N)CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12
InChIInChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKeyTVYFBBBTUXLKKX-WOJBJXKFSA-N
XLogP4.27
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile?
The IUPAC name of (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile (CID 137349319) is (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile?
The canonical SMILES for (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile is COc1ccccc1[C@H](N)CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12.
What is the InChIKey of (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile?
The InChIKey is TVYFBBBTUXLKKX-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1.
What are the key properties of (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile?
(3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile has a molecular weight of 476.97 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-[[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile is sourced from PubChem (CID 137349319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).