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

C22H29ClN8O2 — CID 118390038

IUPAC3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(CCO)c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C22H29ClN8O2/c23-18-14-25-21(28-17-13-26-31(15-17)11-12-32)29-20(18)27-16-1-4-22(5-2-16)6-9-30(10-7-22)19(33)3-8-24/h13-16,32H,1-7,9-12H2,(H2,25,27,28,29)
InChIKeyACTRJTMFQQEROS-UHFFFAOYSA-N
MW472.98 g/mol
LogP2.94
Rot. Bonds7

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

3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (PubChem CID 118390038) has the molecular formula C22H29ClN8O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
PubChem CID118390038
Molecular FormulaC22H29ClN8O2
Molecular Weight472.98 g/mol
Exact Mass472.21
IUPAC Name3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(CCO)c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C22H29ClN8O2/c23-18-14-25-21(28-17-13-26-31(15-17)11-12-32)29-20(18)27-16-1-4-22(5-2-16)6-9-30(10-7-22)19(33)3-8-24/h13-16,32H,1-7,9-12H2,(H2,25,27,28,29)
InChIKeyACTRJTMFQQEROS-UHFFFAOYSA-N
XLogP2.94
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (CID 118390038) is 3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(CCO)c4)ncc3Cl)CC2)CC1.
What is the InChIKey of 3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The InChIKey is ACTRJTMFQQEROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O2/c23-18-14-25-21(28-17-13-26-31(15-17)11-12-32)29-20(18)27-16-1-4-22(5-2-16)6-9-30(10-7-22)19(33)3-8-24/h13-16,32H,1-7,9-12H2,(H2,25,27,28,29).
What are the key properties of 3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile has a molecular weight of 472.98 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118390038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).