4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol

C32H43ClN10O4 — CID 146445829

About 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol

4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol (PubChem CID 146445829) has the molecular formula C32H43ClN10O4 and a molecular weight of 667.22 g/mol. Its IUPAC name is 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol
• PubChem CID: 146445829
• Molecular Formula: C32H43ClN10O4
• Molecular Weight: 667.22 g/mol
• Exact Mass: 666.32
• IUPAC Name: 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCC(C)(C)O)nc2)ccc1Cl
• InChI: InChI=1S/C32H43ClN10O4/c1-22(19-42-21-36-39-40-42)47-29-16-23(4-9-27(29)33)24-17-34-31(35-18-24)37-28-20-43(38-30(28)46-13-10-32(2,3)44)26-7-5-25(6-8-26)41-11-14-45-15-12-41/h4,9,16-18,20-22,25-26,44H,5-8,10-15,19H2,1-3H3,(H,34,35,37)
• InChIKey: ZEZHWOOXQYTAOR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 150.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.22
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol (CID 146445829) is 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCC(C)(C)O)nc2)ccc1Cl.

What is the InChIKey of 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol?

The InChIKey is ZEZHWOOXQYTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN10O4/c1-22(19-42-21-36-39-40-42)47-29-16-23(4-9-27(29)33)24-17-34-31(35-18-24)37-28-20-43(38-30(28)46-13-10-32(2,3)44)26-7-5-25(6-8-26)41-11-14-45-15-12-41/h4,9,16-18,20-22,25-26,44H,5-8,10-15,19H2,1-3H3,(H,34,35,37).

What are the key properties of 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol?

4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol has a molecular weight of 667.22 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 146445829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).