4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine

C32H40ClF3N10O4 — CID 153467247

About 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine

4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 153467247) has the molecular formula C32H40ClF3N10O4 and a molecular weight of 721.19 g/mol. Its IUPAC name is 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 153467247
• Molecular Formula: C32H40ClF3N10O4
• Molecular Weight: 721.19 g/mol
• Exact Mass: 720.29
• IUPAC Name: 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCCOCC(F)(F)F)n2)ccc1Cl
• InChI: InChI=1S/C32H40ClF3N10O4/c1-22(18-45-21-38-42-43-45)50-29-17-23(3-8-26(29)33)27-9-10-37-31(39-27)40-28-19-46(41-30(28)49-14-2-13-48-20-32(34,35)36)25-6-4-24(5-7-25)44-11-15-47-16-12-44/h3,8-10,17,19,21-22,24-25H,2,4-7,11-16,18,20H2,1H3,(H,37,39,40)/t22-,24?,25?/m0/s1
• InChIKey: BZSPTWMUBIBVDL-BSSNWTCHSA-N
• XLogP: 5.35
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.19
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 153467247) is 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCCOCC(F)(F)F)n2)ccc1Cl.

What is the InChIKey of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is BZSPTWMUBIBVDL-BSSNWTCHSA-N. The full InChI is InChI=1S/C32H40ClF3N10O4/c1-22(18-45-21-38-42-43-45)50-29-17-23(3-8-26(29)33)27-9-10-37-31(39-27)40-28-19-46(41-30(28)49-14-2-13-48-20-32(34,35)36)25-6-4-24(5-7-25)44-11-15-47-16-12-44/h3,8-10,17,19,21-22,24-25H,2,4-7,11-16,18,20H2,1H3,(H,37,39,40)/t22-,24?,25?/m0/s1.

What are the key properties of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine?

4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 721.19 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 153467247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).