4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C31H32N10O4 — CID 157219540

About 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 157219540) has the molecular formula C31H32N10O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 157219540
• Molecular Formula: C31H32N10O4
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.26
• IUPAC Name: 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1cc(C(=O)N2CC3(C2)CN(C2COC2)C3)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C31H32N10O4/c1-20(12-41-19-35-37-38-41)45-27-7-21(3-4-23(27)9-32)24-10-33-30(34-11-24)36-26-6-5-22(8-28(26)43-2)29(42)40-17-31(18-40)15-39(16-31)25-13-44-14-25/h3-8,10-11,19-20,25H,12-18H2,1-2H3,(H,33,34,36)/t20-/m0/s1
• InChIKey: ASUWFRBANAATNV-FQEVSTJZSA-N
• XLogP: 2.38
• TPSA: 156.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 157219540) is 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COc1cc(C(=O)N2CC3(C2)CN(C2COC2)C3)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is ASUWFRBANAATNV-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H32N10O4/c1-20(12-41-19-35-37-38-41)45-27-7-21(3-4-23(27)9-32)24-10-33-30(34-11-24)36-26-6-5-22(8-28(26)43-2)29(42)40-17-31(18-40)15-39(16-31)25-13-44-14-25/h3-8,10-11,19-20,25H,12-18H2,1-2H3,(H,33,34,36)/t20-/m0/s1.

What are the key properties of 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 608.66 g/mol, XLogP of 2.38, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 157219540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).