deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine

C45H45Cl4N13O — CID 160607214

About deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine

deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine (PubChem CID 160607214) has the molecular formula C45H45Cl4N13O and a molecular weight of 926.76 g/mol. Its IUPAC name is deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine.

Molecular Properties

• Compound Name: deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine
• PubChem CID: 160607214
• Molecular Formula: C45H45Cl4N13O
• Molecular Weight: 926.76 g/mol
• Exact Mass: 924.27
• IUPAC Name: deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine
• SMILES: CC(C)NC[C@H]1CCCN1c1nc(-c2ccncc2)c(-c2ccc(Cl)c(Cl)c2)c2ncnn12.OC[C@H]1CCCN1c1nc(-c2ccncc2)c(-c2ccc(Cl)c(Cl)c2)c2ncnn12.[H][2H]
• InChI: InChI=1S/C24H25Cl2N7.C21H18Cl2N6O.H2/c1-15(2)28-13-18-4-3-11-32(18)24-31-22(16-7-9-27-10-8-16)21(23-29-14-30-33(23)24)17-5-6-19(25)20(26)12-17;22-16-4-3-14(10-17(16)23)18-19(13-5-7-24-8-6-13)27-21(29-20(18)25-12-26-29)28-9-1-2-15(28)11-30;/h5-10,12,14-15,18,28H,3-4,11,13H2,1-2H3;3-8,10,12,15,30H,1-2,9,11H2;1H/t18-;15-;/m11./s1/i;;1+1
• InChIKey: RFAMYNGJJYNYCK-SDQJTJLOSA-N
• XLogP: 9.49
• TPSA: 150.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.76
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine?

The IUPAC name of deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine (CID 160607214) is deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine.

What is the SMILES notation for deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine?

The canonical SMILES for deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine is CC(C)NC[C@H]1CCCN1c1nc(-c2ccncc2)c(-c2ccc(Cl)c(Cl)c2)c2ncnn12.OC[C@H]1CCCN1c1nc(-c2ccncc2)c(-c2ccc(Cl)c(Cl)c2)c2ncnn12.[H][2H].

What is the InChIKey of deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine?

The InChIKey is RFAMYNGJJYNYCK-SDQJTJLOSA-N. The full InChI is InChI=1S/C24H25Cl2N7.C21H18Cl2N6O.H2/c1-15(2)28-13-18-4-3-11-32(18)24-31-22(16-7-9-27-10-8-16)21(23-29-14-30-33(23)24)17-5-6-19(25)20(26)12-17;22-16-4-3-14(10-17(16)23)18-19(13-5-7-24-8-6-13)27-21(29-20(18)25-12-26-29)28-9-1-2-15(28)11-30;/h5-10,12,14-15,18,28H,3-4,11,13H2,1-2H3;3-8,10,12,15,30H,1-2,9,11H2;1H/t18-;15-;/m11./s1/i;;1+1.

What are the key properties of deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine?

deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine has a molecular weight of 926.76 g/mol, XLogP of 9.49, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[[(2R)-1-[8-(3,4-dichlorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrrolidin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 160607214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).