3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

C20H25ClN8O — CID 118390012

IUPAC3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)CC#N)C4)n2)cn1
InChIInChI=1S/C20H25ClN8O/c1-28-12-15(10-24-28)26-19-23-11-16(21)18(27-19)25-14-2-5-20(6-3-14)7-9-29(13-20)17(30)4-8-22/h10-12,14H,2-7,9,13H2,1H3,(H2,23,25,26,27)
InChIKeyOYVOATNFWDYRPN-UHFFFAOYSA-N
MW428.93 g/mol
LogP3.09
Rot. Bonds5

About 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile (PubChem CID 118390012) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
PubChem CID118390012
Molecular FormulaC20H25ClN8O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)CC#N)C4)n2)cn1
InChIInChI=1S/C20H25ClN8O/c1-28-12-15(10-24-28)26-19-23-11-16(21)18(27-19)25-14-2-5-20(6-3-14)7-9-29(13-20)17(30)4-8-22/h10-12,14H,2-7,9,13H2,1H3,(H2,23,25,26,27)
InChIKeyOYVOATNFWDYRPN-UHFFFAOYSA-N
XLogP3.09
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The IUPAC name of 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) is 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)CC#N)C4)n2)cn1.
What is the InChIKey of 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The InChIKey is OYVOATNFWDYRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8O/c1-28-12-15(10-24-28)26-19-23-11-16(21)18(27-19)25-14-2-5-20(6-3-14)7-9-29(13-20)17(30)4-8-22/h10-12,14H,2-7,9,13H2,1H3,(H2,23,25,26,27).
What are the key properties of 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile has a molecular weight of 428.93 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118390012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).