3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile

C67H119ClN8O — CID 118394418

About 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile

3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile (PubChem CID 118394418) has the molecular formula C67H119ClN8O and a molecular weight of 1088.20 g/mol. Its IUPAC name is 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
• PubChem CID: 118394418
• Molecular Formula: C67H119ClN8O
• Molecular Weight: 1088.20 g/mol
• Exact Mass: 1086.92
• IUPAC Name: 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
• SMILES: Cn1cc(Nc2ncc(Cl)c(NC3CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC4(CC3)CCN(C(=O)CC#N)CC4)n2)cn1
• InChI: InChI=1S/C67H119ClN8O/c1-75-60-62(58-71-75)73-66-70-59-63(68)65(74-66)72-61-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-51-67(52-49-61)53-56-76(57-54-67)64(77)50-55-69/h58-61H,2-54,56-57H2,1H3,(H2,70,72,73,74)
• InChIKey: SHCTVDAJXLIROG-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.20
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile (CID 118394418) is 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile is Cn1cc(Nc2ncc(Cl)c(NC3CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC4(CC3)CCN(C(=O)CC#N)CC4)n2)cn1.

What is the InChIKey of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile?

The InChIKey is SHCTVDAJXLIROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H119ClN8O/c1-75-60-62(58-71-75)73-66-70-59-63(68)65(74-66)72-61-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-51-67(52-49-61)53-56-76(57-54-67)64(77)50-55-69/h58-61H,2-54,56-57H2,1H3,(H2,70,72,73,74).

What are the key properties of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile?

3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile has a molecular weight of 1088.20 g/mol, XLogP of 21.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118394418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).