N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

C25H36N6OS — CID 92654719

IUPACN-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C[C@H](C)CNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1
InChIInChI=1S/C25H36N6OS/c1-7-30(8-2)15-18(4)14-26-23(32)16-33-25-28-24-27-19(5)22(20(6)31(24)29-25)13-21-11-9-17(3)10-12-21/h9-12,18H,7-8,13-16H2,1-6H3,(H,26,32)/t18-/m1/s1
InChIKeyQNXDEXGKQXUEDV-GOSISDBHSA-N
MW468.67 g/mol
LogP3.83
Rot. Bonds11

About N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 92654719) has the molecular formula C25H36N6OS and a molecular weight of 468.67 g/mol. Its IUPAC name is N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID92654719
Molecular FormulaC25H36N6OS
Molecular Weight468.67 g/mol
Exact Mass468.27
IUPAC NameN-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C[C@H](C)CNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1
InChIInChI=1S/C25H36N6OS/c1-7-30(8-2)15-18(4)14-26-23(32)16-33-25-28-24-27-19(5)22(20(6)31(24)29-25)13-21-11-9-17(3)10-12-21/h9-12,18H,7-8,13-16H2,1-6H3,(H,26,32)/t18-/m1/s1
InChIKeyQNXDEXGKQXUEDV-GOSISDBHSA-N
XLogP3.83
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (CID 92654719) is N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)C[C@H](C)CNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1.
What is the InChIKey of N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QNXDEXGKQXUEDV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H36N6OS/c1-7-30(8-2)15-18(4)14-26-23(32)16-33-25-28-24-27-19(5)22(20(6)31(24)29-25)13-21-11-9-17(3)10-12-21/h9-12,18H,7-8,13-16H2,1-6H3,(H,26,32)/t18-/m1/s1.
What are the key properties of N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 468.67 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 92654719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).