4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C33H43N11O4 — CID 146446344

About 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446344) has the molecular formula C33H43N11O4 and a molecular weight of 657.78 g/mol. Its IUPAC name is 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146446344
• Molecular Formula: C33H43N11O4
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.35
• IUPAC Name: 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COC(C)CCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C33H43N11O4/c1-23(45-3)10-13-47-32-30(21-44(39-32)29-8-6-28(7-9-29)42-11-14-46-15-12-42)38-33-35-18-27(19-36-33)25-4-5-26(17-34)31(16-25)48-24(2)20-43-22-37-40-41-43/h4-5,16,18-19,21-24,28-29H,6-15,20H2,1-3H3,(H,35,36,38)/t23?,24-,28?,29?/m0/s1
• InChIKey: PQBHGGJTSFPDSM-CABFNVATSA-N
• XLogP: 4.03
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446344) is 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COC(C)CCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is PQBHGGJTSFPDSM-CABFNVATSA-N. The full InChI is InChI=1S/C33H43N11O4/c1-23(45-3)10-13-47-32-30(21-44(39-32)29-8-6-28(7-9-29)42-11-14-46-15-12-42)38-33-35-18-27(19-36-33)25-4-5-26(17-34)31(16-25)48-24(2)20-43-22-37-40-41-43/h4-5,16,18-19,21-24,28-29H,6-15,20H2,1-3H3,(H,35,36,38)/t23?,24-,28?,29?/m0/s1.

What are the key properties of 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 657.78 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).