methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

C35H39ClFN9O6 — CID 139460195

About methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139460195) has the molecular formula C35H39ClFN9O6 and a molecular weight of 736.20 g/mol. Its IUPAC name is methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 139460195
• Molecular Formula: C35H39ClFN9O6
• Molecular Weight: 736.20 g/mol
• Exact Mass: 735.27
• IUPAC Name: methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)c3cc(N)cc(CN)c3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C35H39ClFN9O6/c1-49-35(48)31-30(42-33(23-4-6-40-7-5-23)43-32(31)28-3-2-25(37)17-29(28)36)21-52-20-27-19-46(45-44-27)9-11-51-13-12-50-10-8-41-34(47)24-14-22(18-38)15-26(39)16-24/h2-7,14-17,19,32H,8-13,18,20-21,38-39H2,1H3,(H,41,47)(H,42,43)
• InChIKey: KPYILYWGYSWJFK-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 203.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.20
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (CID 139460195) is methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)c3cc(N)cc(CN)c3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KPYILYWGYSWJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN9O6/c1-49-35(48)31-30(42-33(23-4-6-40-7-5-23)43-32(31)28-3-2-25(37)17-29(28)36)21-52-20-27-19-46(45-44-27)9-11-51-13-12-50-10-8-41-34(47)24-14-22(18-38)15-26(39)16-24/h2-7,14-17,19,32H,8-13,18,20-21,38-39H2,1H3,(H,41,47)(H,42,43).

What are the key properties of methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 736.20 g/mol, XLogP of 2.70, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[1-[2-[2-[2-[[3-amino-5-(aminomethyl)benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139460195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).