3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide

C25H25N9O4 — CID 146305179

About 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide

3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide (PubChem CID 146305179) has the molecular formula C25H25N9O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
• PubChem CID: 146305179
• Molecular Formula: C25H25N9O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCO)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C25H25N9O4/c1-16(14-34-15-30-32-33-34)38-23-10-17(3-4-19(23)11-26)20-12-28-25(29-13-20)31-21-9-18(5-6-22(21)37-2)24(36)27-7-8-35/h3-6,9-10,12-13,15-16,35H,7-8,14H2,1-2H3,(H,27,36)(H,28,29,31)/t16-/m0/s1
• InChIKey: SENFWDJRDULJBC-INIZCTEOSA-N
• XLogP: 1.94
• TPSA: 172.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?

The IUPAC name of 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide (CID 146305179) is 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide.

What is the SMILES notation for 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?

The canonical SMILES for 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide is COc1ccc(C(=O)NCCO)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?

The InChIKey is SENFWDJRDULJBC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N9O4/c1-16(14-34-15-30-32-33-34)38-23-10-17(3-4-19(23)11-26)20-12-28-25(29-13-20)31-21-9-18(5-6-22(21)37-2)24(36)27-7-8-35/h3-6,9-10,12-13,15-16,35H,7-8,14H2,1-2H3,(H,27,36)(H,28,29,31)/t16-/m0/s1.

What are the key properties of 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?

3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide has a molecular weight of 515.53 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide is sourced from PubChem (CID 146305179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).