5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C28H29N7O2 — CID 156863965

IUPAC5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H](CO)NCc4ccccc4)nc23)cc(C)n1
InChIInChI=1S/C28H29N7O2/c1-18-13-22(14-19(2)31-18)24-25(21-11-7-4-8-12-21)32-27(29)35-26(24)33-34(28(35)37)16-23(17-36)30-15-20-9-5-3-6-10-20/h3-14,23,30,36H,15-17H2,1-2H3,(H2,29,32)/t23-/m1/s1
InChIKeyBEOKWLBIAMSMCQ-HSZRJFAPSA-N
MW495.59 g/mol
LogP2.97
Rot. Bonds8

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

5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863965) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863965
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H](CO)NCc4ccccc4)nc23)cc(C)n1
InChIInChI=1S/C28H29N7O2/c1-18-13-22(14-19(2)31-18)24-25(21-11-7-4-8-12-21)32-27(29)35-26(24)33-34(28(35)37)16-23(17-36)30-15-20-9-5-3-6-10-20/h3-14,23,30,36H,15-17H2,1-2H3,(H2,29,32)/t23-/m1/s1
InChIKeyBEOKWLBIAMSMCQ-HSZRJFAPSA-N
XLogP2.97
TPSA123.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863965) is 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H](CO)NCc4ccccc4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BEOKWLBIAMSMCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-18-13-22(14-19(2)31-18)24-25(21-11-7-4-8-12-21)32-27(29)35-26(24)33-34(28(35)37)16-23(17-36)30-15-20-9-5-3-6-10-20/h3-14,23,30,36H,15-17H2,1-2H3,(H2,29,32)/t23-/m1/s1.
What are the key properties of 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 495.59 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2R)-2-(benzylamino)-3-hydroxypropyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).