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

C22H29ClN8O — CID 118390006

IUPAC3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)CC#N)CC2
InChIInChI=1S/C22H29ClN8O/c1-29-15-16(13-26-29)27-21-25-14-18(23)20(28-21)30(2)17-3-6-22(7-4-17)8-11-31(12-9-22)19(32)5-10-24/h13-15,17H,3-9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyGPVBQHWDPQWXJO-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.51
Rot. Bonds5

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

3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (PubChem CID 118390006) has the molecular formula C22H29ClN8O and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-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]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
PubChem CID118390006
Molecular FormulaC22H29ClN8O
Molecular Weight456.98 g/mol
Exact Mass456.22
IUPAC Name3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)CC#N)CC2
InChIInChI=1S/C22H29ClN8O/c1-29-15-16(13-26-29)27-21-25-14-18(23)20(28-21)30(2)17-3-6-22(7-4-17)8-11-31(12-9-22)19(32)5-10-24/h13-15,17H,3-9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyGPVBQHWDPQWXJO-UHFFFAOYSA-N
XLogP3.51
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-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]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (CID 118390006) is 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-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]-methylamino]-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]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is CN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)CC#N)CC2.
What is the InChIKey of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The InChIKey is GPVBQHWDPQWXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O/c1-29-15-16(13-26-29)27-21-25-14-18(23)20(28-21)30(2)17-3-6-22(7-4-17)8-11-31(12-9-22)19(32)5-10-24/h13-15,17H,3-9,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of 3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile has a molecular weight of 456.98 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 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]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118390006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).