4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C33H39N11O3 — CID 158543452

About 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 158543452) has the molecular formula C33H39N11O3 and a molecular weight of 637.75 g/mol. Its IUPAC name is 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 158543452
• Molecular Formula: C33H39N11O3
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.32
• IUPAC Name: 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C33H39N11O3/c1-23(21-44-22-37-39-40-44)47-31-17-24(4-5-26(31)18-34)27-19-35-33(36-20-27)38-29-16-25(6-7-30(29)46-3)32(45)43-10-8-28(9-11-43)42-14-12-41(2)13-15-42/h4-7,16-17,19-20,22-23,28H,8-15,21H2,1-3H3,(H,35,36,38)/t23-/m0/s1
• InChIKey: HOUVCAQTBYECNN-QHCPKHFHSA-N
• XLogP: 3.07
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 158543452) is 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-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-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COc1ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is HOUVCAQTBYECNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39N11O3/c1-23(21-44-22-37-39-40-44)47-31-17-24(4-5-26(31)18-34)27-19-35-33(36-20-27)38-29-16-25(6-7-30(29)46-3)32(45)43-10-8-28(9-11-43)42-14-12-41(2)13-15-42/h4-7,16-17,19-20,22-23,28H,8-15,21H2,1-3H3,(H,35,36,38)/t23-/m0/s1.

What are the key properties of 4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 637.75 g/mol, XLogP of 3.07, 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-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 158543452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).