5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine

C34H39ClN10O4 — CID 153467288

About 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 153467288) has the molecular formula C34H39ClN10O4 and a molecular weight of 687.21 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 153467288
• Molecular Formula: C34H39ClN10O4
• Molecular Weight: 687.21 g/mol
• Exact Mass: 686.28
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCc3ncco3)nc2)ccc1Cl
• InChI: InChI=1S/C34H39ClN10O4/c1-22(15-43-21-36-20-40-43)49-31-12-23(2-9-29(31)35)24-13-38-34(39-14-24)41-30-16-44(42-33(30)48-19-32-37-10-11-47-32)25-3-5-26(6-4-25)45-27-7-8-28(45)18-46-17-27/h2,9-14,16,20-22,25-28H,3-8,15,17-19H2,1H3,(H,38,39,41)/t22-,25?,26?,27-,28+/m0/s1
• InChIKey: PGDCCPKVGDREBZ-CDAZUYQWSA-N
• XLogP: 5.71
• TPSA: 143.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.21
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 153467288) is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCc3ncco3)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is PGDCCPKVGDREBZ-CDAZUYQWSA-N. The full InChI is InChI=1S/C34H39ClN10O4/c1-22(15-43-21-36-20-40-43)49-31-12-23(2-9-29(31)35)24-13-38-34(39-14-24)41-30-16-44(42-33(30)48-19-32-37-10-11-47-32)25-3-5-26(6-4-25)45-27-7-8-28(45)18-46-17-27/h2,9-14,16,20-22,25-28H,3-8,15,17-19H2,1H3,(H,38,39,41)/t22-,25?,26?,27-,28+/m0/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 687.21 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 153467288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).