3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile

C21H27ClN8O — CID 118389994

IUPAC3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)CC#N)CC4)n2)cn1
InChIInChI=1S/C21H27ClN8O/c1-29-14-16(12-25-29)27-20-24-13-17(22)19(28-20)26-15-2-5-21(6-3-15)7-10-30(11-8-21)18(31)4-9-23/h12-15H,2-8,10-11H2,1H3,(H2,24,26,27,28)
InChIKeyWYSOPTDTJZSYSR-UHFFFAOYSA-N
MW442.96 g/mol
LogP3.48
Rot. Bonds5

About 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile

3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (PubChem CID 118389994) has the molecular formula C21H27ClN8O and a molecular weight of 442.96 g/mol. Its IUPAC name is 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
PubChem CID118389994
Molecular FormulaC21H27ClN8O
Molecular Weight442.96 g/mol
Exact Mass442.20
IUPAC Name3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)CC#N)CC4)n2)cn1
InChIInChI=1S/C21H27ClN8O/c1-29-14-16(12-25-29)27-20-24-13-17(22)19(28-20)26-15-2-5-21(6-3-15)7-10-30(11-8-21)18(31)4-9-23/h12-15H,2-8,10-11H2,1H3,(H2,24,26,27,28)
InChIKeyWYSOPTDTJZSYSR-UHFFFAOYSA-N
XLogP3.48
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.96
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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[5.5]undecan-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (CID 118389994) is 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-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[5.5]undecan-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is Cn1cc(Nc2ncc(Cl)c(NC3CCC4(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[5.5]undecan-3-yl]-3-oxopropanenitrile?
The InChIKey is WYSOPTDTJZSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN8O/c1-29-14-16(12-25-29)27-20-24-13-17(22)19(28-20)26-15-2-5-21(6-3-15)7-10-30(11-8-21)18(31)4-9-23/h12-15H,2-8,10-11H2,1H3,(H2,24,26,27,28).
What are the key properties of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile has a molecular weight of 442.96 g/mol, XLogP of 3.48, 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[5.5]undecan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118389994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).