2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate

C25H36N8O3S — CID 134572323

About 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate

2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate (PubChem CID 134572323) has the molecular formula C25H36N8O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate.

Molecular Properties

• Compound Name: 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate
• PubChem CID: 134572323
• Molecular Formula: C25H36N8O3S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate
• SMILES: CCCC[C@@H](CCSC)Nc1nc(N)nc(CCOC=O)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
• InChI: InChI=1S/C25H36N8O3S/c1-4-5-6-19(10-12-37-3)27-24-20(21(9-11-36-16-34)28-25(26)29-24)15-18-13-17(7-8-22(18)35-2)14-23-30-32-33-31-23/h7-8,13,16,19H,4-6,9-12,14-15H2,1-3H3,(H3,26,27,28,29)(H,30,31,32,33)/t19-/m0/s1
• InChIKey: NKQJAVQWZQNLLE-IBGZPJMESA-N
• XLogP: 3.20
• TPSA: 153.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate?

The IUPAC name of 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate (CID 134572323) is 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate.

What is the SMILES notation for 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate?

The canonical SMILES for 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate is CCCC[C@@H](CCSC)Nc1nc(N)nc(CCOC=O)c1Cc1cc(Cc2nn[nH]n2)ccc1OC.

What is the InChIKey of 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate?

The InChIKey is NKQJAVQWZQNLLE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36N8O3S/c1-4-5-6-19(10-12-37-3)27-24-20(21(9-11-36-16-34)28-25(26)29-24)15-18-13-17(7-8-22(18)35-2)14-23-30-32-33-31-23/h7-8,13,16,19H,4-6,9-12,14-15H2,1-3H3,(H3,26,27,28,29)(H,30,31,32,33)/t19-/m0/s1.

What are the key properties of 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate?

2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate has a molecular weight of 528.68 g/mol, XLogP of 3.20, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate is sourced from PubChem (CID 134572323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).