N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine

C37H43N17S — CID 139385809

IUPACN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCCCc3cn[nH]c3)nc(-c3cccnc3)nc21.Cc1nc(SCCNc2nc(-c3cccnc3)nc3c2ncn3C(C)C)n[nH]1
InChIInChI=1S/C19H22N8.C18H21N9S/c1-13(2)27-12-22-16-18(21-8-3-5-14-9-23-24-10-14)25-17(26-19(16)27)15-6-4-7-20-11-15;1-11(2)27-10-21-14-16(20-7-8-28-18-22-12(3)25-26-18)23-15(24-17(14)27)13-5-4-6-19-9-13/h4,6-7,9-13H,3,5,8H2,1-2H3,(H,23,24)(H,21,25,26);4-6,9-11H,7-8H2,1-3H3,(H,20,23,24)(H,22,25,26)
InChIKeyOIVAVSPQNPMIQC-UHFFFAOYSA-N
MW757.94 g/mol
LogP6.34
Rot. Bonds14

About N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine (PubChem CID 139385809) has the molecular formula C37H43N17S and a molecular weight of 757.94 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
PubChem CID139385809
Molecular FormulaC37H43N17S
Molecular Weight757.94 g/mol
Exact Mass757.36
IUPAC NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCCCc3cn[nH]c3)nc(-c3cccnc3)nc21.Cc1nc(SCCNc2nc(-c3cccnc3)nc3c2ncn3C(C)C)n[nH]1
InChIInChI=1S/C19H22N8.C18H21N9S/c1-13(2)27-12-22-16-18(21-8-3-5-14-9-23-24-10-14)25-17(26-19(16)27)15-6-4-7-20-11-15;1-11(2)27-10-21-14-16(20-7-8-28-18-22-12(3)25-26-18)23-15(24-17(14)27)13-5-4-6-19-9-13/h4,6-7,9-13H,3,5,8H2,1-2H3,(H,23,24)(H,21,25,26);4-6,9-11H,7-8H2,1-3H3,(H,20,23,24)(H,22,25,26)
InChIKeyOIVAVSPQNPMIQC-UHFFFAOYSA-N
XLogP6.34
TPSA207.29 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine (CID 139385809) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine.
What is the SMILES notation for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine is CC(C)n1cnc2c(NCCCc3cn[nH]c3)nc(-c3cccnc3)nc21.Cc1nc(SCCNc2nc(-c3cccnc3)nc3c2ncn3C(C)C)n[nH]1.
What is the InChIKey of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
The InChIKey is OIVAVSPQNPMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8.C18H21N9S/c1-13(2)27-12-22-16-18(21-8-3-5-14-9-23-24-10-14)25-17(26-19(16)27)15-6-4-7-20-11-15;1-11(2)27-10-21-14-16(20-7-8-28-18-22-12(3)25-26-18)23-15(24-17(14)27)13-5-4-6-19-9-13/h4,6-7,9-13H,3,5,8H2,1-2H3,(H,23,24)(H,21,25,26);4-6,9-11H,7-8H2,1-3H3,(H,20,23,24)(H,22,25,26).
What are the key properties of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine has a molecular weight of 757.94 g/mol, XLogP of 6.34, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine;9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine is sourced from PubChem (CID 139385809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).