3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C29H32N10O4 — CID 146305368

About 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide

3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 146305368) has the molecular formula C29H32N10O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 146305368
• Molecular Formula: C29H32N10O4
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(C(=O)NCCN2CCOCC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C29H32N10O4/c1-20(18-39-19-34-36-37-39)43-27-14-21(3-4-23(27)15-30)24-16-32-29(33-17-24)35-25-13-22(5-6-26(25)41-2)28(40)31-7-8-38-9-11-42-12-10-38/h3-6,13-14,16-17,19-20H,7-12,18H2,1-2H3,(H,31,40)(H,32,33,35)
• InChIKey: JNPUZTMWJCXLAX-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 165.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 146305368) is 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(C(=O)NCCN2CCOCC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is JNPUZTMWJCXLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O4/c1-20(18-39-19-34-36-37-39)43-27-14-21(3-4-23(27)15-30)24-16-32-29(33-17-24)35-25-13-22(5-6-26(25)41-2)28(40)31-7-8-38-9-11-42-12-10-38/h3-6,13-14,16-17,19-20H,7-12,18H2,1-2H3,(H,31,40)(H,32,33,35).

What are the key properties of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 584.64 g/mol, XLogP of 2.28, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 146305368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).