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

C33H40ClN11O4 — CID 153467192

About 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(1,3-oxazol-2-yl)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-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 153467192) has the molecular formula C33H40ClN11O4 and a molecular weight of 690.21 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-(1,3-oxazol-2-yl)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-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 153467192
• Molecular Formula: C33H40ClN11O4
• Molecular Weight: 690.21 g/mol
• Exact Mass: 689.30
• IUPAC Name: 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCCc3ncco3)n2)ccc1Cl
• InChI: InChI=1S/C33H40ClN11O4/c1-23(20-44-22-37-41-42-44)49-30-19-24(4-9-27(30)34)28-10-11-36-33(38-28)39-29-21-45(40-32(29)48-15-2-3-31-35-12-16-47-31)26-7-5-25(6-8-26)43-13-17-46-18-14-43/h4,9-12,16,19,21-23,25-26H,2-3,5-8,13-15,17-18,20H2,1H3,(H,36,38,39)/t23-,25?,26?/m0/s1
• InChIKey: LTECJUMDPDOJMZ-XPWZEYHZSA-N
• XLogP: 5.01
• TPSA: 156.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.21
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-(1,3-oxazol-2-yl)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-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 153467192) is 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(1,3-oxazol-2-yl)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-(1,3-oxazol-2-yl)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-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCCc3ncco3)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-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is LTECJUMDPDOJMZ-XPWZEYHZSA-N. The full InChI is InChI=1S/C33H40ClN11O4/c1-23(20-44-22-37-41-42-44)49-30-19-24(4-9-27(30)34)28-10-11-36-33(38-28)39-29-21-45(40-32(29)48-15-2-3-31-35-12-16-47-31)26-7-5-25(6-8-26)43-13-17-46-18-14-43/h4,9-12,16,19,21-23,25-26H,2-3,5-8,13-15,17-18,20H2,1H3,(H,36,38,39)/t23-,25?,26?/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-(1,3-oxazol-2-yl)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-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 690.21 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 15 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-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 153467192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).