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

C24H31ClN8O — CID 118183015

IUPAC3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCN(c1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)C1CCC2(CC1)CCN(C(=O)CC#N)CC2
InChIInChI=1S/C24H31ClN8O/c1-32(17-4-7-24(8-5-17)9-12-33(13-10-24)21(34)6-11-26)23-27-15-18(25)22(29-23)28-20-14-19(30-31-20)16-2-3-16/h14-17H,2-10,12-13H2,1H3,(H2,27,28,29,30,31)
InChIKeyFMJIFWHFJYOLEV-UHFFFAOYSA-N
MW483.02 g/mol
LogP4.38
Rot. Bonds6

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

3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (PubChem CID 118183015) has the molecular formula C24H31ClN8O and a molecular weight of 483.02 g/mol. Its IUPAC name is 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
PubChem CID118183015
Molecular FormulaC24H31ClN8O
Molecular Weight483.02 g/mol
Exact Mass482.23
IUPAC Name3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCN(c1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)C1CCC2(CC1)CCN(C(=O)CC#N)CC2
InChIInChI=1S/C24H31ClN8O/c1-32(17-4-7-24(8-5-17)9-12-33(13-10-24)21(34)6-11-26)23-27-15-18(25)22(29-23)28-20-14-19(30-31-20)16-2-3-16/h14-17H,2-10,12-13H2,1H3,(H2,27,28,29,30,31)
InChIKeyFMJIFWHFJYOLEV-UHFFFAOYSA-N
XLogP4.38
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 118182992
1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
CID 118411031
3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
CID 118390083
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209
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
2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 58169245
1-[5-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 118390098
methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate
CID 58169237
5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylthiophen-2-yl)pyrimidin-4-amine
CID 90383982
5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 58169387
3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 58169527
2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol
CID 118173813

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (CID 118183015) is 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is CN(c1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)C1CCC2(CC1)CCN(C(=O)CC#N)CC2.
What is the InChIKey of 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The InChIKey is FMJIFWHFJYOLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O/c1-32(17-4-7-24(8-5-17)9-12-33(13-10-24)21(34)6-11-26)23-27-15-18(25)22(29-23)28-20-14-19(30-31-20)16-2-3-16/h14-17H,2-10,12-13H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile has a molecular weight of 483.02 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118183015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).