5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H27N7O2 — CID 156863788

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@@H](O)CN4C)nc23)cc(C)n1
InChIInChI=1S/C24H27N7O2/c1-14-9-17(10-15(2)26-14)20-21(16-7-5-4-6-8-16)27-23(25)31-22(20)28-30(24(31)33)12-18-11-19(32)13-29(18)3/h4-10,18-19,32H,11-13H2,1-3H3,(H2,25,27)/t18-,19-/m1/s1
InChIKeyMEASRQOGTUNGOS-RTBURBONSA-N
MW445.53 g/mol
LogP1.88
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863788) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863788
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@@H](O)CN4C)nc23)cc(C)n1
InChIInChI=1S/C24H27N7O2/c1-14-9-17(10-15(2)26-14)20-21(16-7-5-4-6-8-16)27-23(25)31-22(20)28-30(24(31)33)12-18-11-19(32)13-29(18)3/h4-10,18-19,32H,11-13H2,1-3H3,(H2,25,27)/t18-,19-/m1/s1
InChIKeyMEASRQOGTUNGOS-RTBURBONSA-N
XLogP1.88
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863788) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@@H](O)CN4C)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MEASRQOGTUNGOS-RTBURBONSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-14-9-17(10-15(2)26-14)20-21(16-7-5-4-6-8-16)27-23(25)31-22(20)28-30(24(31)33)12-18-11-19(32)13-29(18)3/h4-10,18-19,32H,11-13H2,1-3H3,(H2,25,27)/t18-,19-/m1/s1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 445.53 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).