2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile

C32H37ClN10O3 — CID 146446395

About 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile

2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile (PubChem CID 146446395) has the molecular formula C32H37ClN10O3 and a molecular weight of 645.17 g/mol. Its IUPAC name is 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile
• PubChem CID: 146446395
• Molecular Formula: C32H37ClN10O3
• Molecular Weight: 645.17 g/mol
• Exact Mass: 644.27
• IUPAC Name: 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile
• SMILES: CC(Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCC#N)nc2)ccc1Cl
• InChI: InChI=1S/C32H37ClN10O3/c1-21(15-41-20-35-19-38-41)46-30-12-22(2-9-28(30)33)23-13-36-32(37-14-23)39-29-16-42(40-31(29)45-11-10-34)24-3-5-25(6-4-24)43-26-7-8-27(43)18-44-17-26/h2,9,12-14,16,19-21,24-27H,3-8,11,15,17-18H2,1H3,(H,36,37,39)/t21?,24?,25?,26-,27+
• InChIKey: GCRIDSVFWAUKSW-XSWOMYMOSA-N
• XLogP: 5.05
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.17
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile?

The IUPAC name of 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile (CID 146446395) is 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile.

What is the SMILES notation for 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile?

The canonical SMILES for 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile is CC(Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCC#N)nc2)ccc1Cl.

What is the InChIKey of 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile?

The InChIKey is GCRIDSVFWAUKSW-XSWOMYMOSA-N. The full InChI is InChI=1S/C32H37ClN10O3/c1-21(15-41-20-35-19-38-41)46-30-12-22(2-9-28(30)33)23-13-36-32(37-14-23)39-29-16-42(40-31(29)45-11-10-34)24-3-5-25(6-4-24)43-26-7-8-27(43)18-44-17-26/h2,9,12-14,16,19-21,24-27H,3-8,11,15,17-18H2,1H3,(H,36,37,39)/t21?,24?,25?,26-,27+.

What are the key properties of 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile?

2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile has a molecular weight of 645.17 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-3-yl]oxyacetonitrile is sourced from PubChem (CID 146446395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).