2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile

C20H26ClN9O — CID 176723771

About 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile

2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723771) has the molecular formula C20H26ClN9O and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
• PubChem CID: 176723771
• Molecular Formula: C20H26ClN9O
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.19
• IUPAC Name: 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
• SMILES: CN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)ncc3Cl)C2)CC12COC2
• InChI: InChI=1S/C20H26ClN9O/c1-27-5-6-30(12-20(27)13-31-14-20)19(3-4-22)10-29(11-19)17-16(21)8-23-18(26-17)25-15-7-24-28(2)9-15/h7-9H,3,5-6,10-14H2,1-2H3,(H,23,25,26)
• InChIKey: NGFGNZWADRUXQT-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 98.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile (CID 176723771) is 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile is CN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)ncc3Cl)C2)CC12COC2.

What is the InChIKey of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?

The InChIKey is NGFGNZWADRUXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN9O/c1-27-5-6-30(12-20(27)13-31-14-20)19(3-4-22)10-29(11-19)17-16(21)8-23-18(26-17)25-15-7-24-28(2)9-15/h7-9H,3,5-6,10-14H2,1-2H3,(H,23,25,26).

What are the key properties of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile?

2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile has a molecular weight of 443.94 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).