2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C30H27N9 — CID 68750327

IUPAC2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C30H27N9/c1-20-32-30-33-27(25(19-39(30)37-20)22-7-3-2-4-8-22)23-12-10-21(11-13-23)17-38-16-14-24(18-38)28-34-29(36-35-28)26-9-5-6-15-31-26/h2-13,15,19,24H,14,16-18H2,1H3,(H,34,35,36)
InChIKeyLHNISCKBDZUZEB-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.94
Rot. Bonds6

About 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68750327) has the molecular formula C30H27N9 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68750327
Molecular FormulaC30H27N9
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC Name2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C30H27N9/c1-20-32-30-33-27(25(19-39(30)37-20)22-7-3-2-4-8-22)23-12-10-21(11-13-23)17-38-16-14-24(18-38)28-34-29(36-35-28)26-9-5-6-15-31-26/h2-13,15,19,24H,14,16-18H2,1H3,(H,34,35,36)
InChIKeyLHNISCKBDZUZEB-UHFFFAOYSA-N
XLogP4.94
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68750327) is 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LHNISCKBDZUZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9/c1-20-32-30-33-27(25(19-39(30)37-20)22-7-3-2-4-8-22)23-12-10-21(11-13-23)17-38-16-14-24(18-38)28-34-29(36-35-28)26-9-5-6-15-31-26/h2-13,15,19,24H,14,16-18H2,1H3,(H,34,35,36).
What are the key properties of 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 513.61 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68750327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).