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

C24H31ClN8O — CID 118390080

IUPAC3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(CC5CC5)c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C24H31ClN8O/c25-20-14-27-23(30-19-13-28-33(16-19)15-17-1-2-17)31-22(20)29-18-3-6-24(7-4-18)8-11-32(12-9-24)21(34)5-10-26/h13-14,16-18H,1-9,11-12,15H2,(H2,27,29,30,31)
InChIKeyTZZRXEHUMVJDQS-UHFFFAOYSA-N
MW483.02 g/mol
LogP4.36
Rot. Bonds7

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

3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (PubChem CID 118390080) has the molecular formula C24H31ClN8O and a molecular weight of 483.02 g/mol. Its IUPAC name is 3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
PubChem CID118390080
Molecular FormulaC24H31ClN8O
Molecular Weight483.02 g/mol
Exact Mass482.23
IUPAC Name3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(CC5CC5)c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C24H31ClN8O/c25-20-14-27-23(30-19-13-28-33(16-19)15-17-1-2-17)31-22(20)29-18-3-6-24(7-4-18)8-11-32(12-9-24)21(34)5-10-26/h13-14,16-18H,1-9,11-12,15H2,(H2,27,29,30,31)
InChIKeyTZZRXEHUMVJDQS-UHFFFAOYSA-N
XLogP4.36
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)ethanone
CID 91933919
3-[8-[[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
CID 118390012
1-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-2,2,2-trifluoroethanone
CID 118390046
3-(5-((5-chloro-2-((1-(cyclopropylmethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)hexahvdrocyclopenta[c]pyrrol-2(1H)-yl)-3-oxopropanenitrile
CID 118390109
3-(5-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-oxopropanenitrile
CID 118390119
3-(8-((2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-2-azaspiro[4.5]decan-2-yl)-3-oxopropanenitrile
CID 118389988
3-(9-((5-methyl-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118389992
3-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118389994
3-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)(methyl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118390006
3-(9-((5-chloro-2-((1-(2-hydroxyethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118390038
3-(5-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)(methyl)amino)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-oxopropanenitrile
CID 118390045
3-(4-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-2-azaspiro[4.4]nonan-2-yl)-3-oxopropanenitrile
CID 118390064

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (CID 118390080) is 3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)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(CC5CC5)c4)ncc3Cl)CC2)CC1.
What is the InChIKey of 3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The InChIKey is TZZRXEHUMVJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O/c25-20-14-27-23(30-19-13-28-33(16-19)15-17-1-2-17)31-22(20)29-18-3-6-24(7-4-18)8-11-32(12-9-24)21(34)5-10-26/h13-14,16-18H,1-9,11-12,15H2,(H2,27,29,30,31).
What are the key properties of 3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
3-[9-[[5-chloro-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile has a molecular weight of 483.02 g/mol, XLogP of 4.36, 7 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-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118390080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).