3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile

C19H23ClN8O — CID 118390064

IUPAC3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC3CN(C(=O)CC#N)CC34CCCC4)n2)cn1
InChIInChI=1S/C19H23ClN8O/c1-27-10-13(8-23-27)24-18-22-9-14(20)17(26-18)25-15-11-28(16(29)4-7-21)12-19(15)5-2-3-6-19/h8-10,15H,2-6,11-12H2,1H3,(H2,22,24,25,26)
InChIKeyHDJZNVUYOBMRHP-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.70
Rot. Bonds5

About 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile

3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile (PubChem CID 118390064) has the molecular formula C19H23ClN8O and a molecular weight of 414.90 g/mol. Its IUPAC name is 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile
PubChem CID118390064
Molecular FormulaC19H23ClN8O
Molecular Weight414.90 g/mol
Exact Mass414.17
IUPAC Name3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC3CN(C(=O)CC#N)CC34CCCC4)n2)cn1
InChIInChI=1S/C19H23ClN8O/c1-27-10-13(8-23-27)24-18-22-9-14(20)17(26-18)25-15-11-28(16(29)4-7-21)12-19(15)5-2-3-6-19/h8-10,15H,2-6,11-12H2,1H3,(H2,22,24,25,26)
InChIKeyHDJZNVUYOBMRHP-UHFFFAOYSA-N
XLogP2.70
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile (CID 118390064) is 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile is Cn1cc(Nc2ncc(Cl)c(NC3CN(C(=O)CC#N)CC34CCCC4)n2)cn1.
What is the InChIKey of 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile?
The InChIKey is HDJZNVUYOBMRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8O/c1-27-10-13(8-23-27)24-18-22-9-14(20)17(26-18)25-15-11-28(16(29)4-7-21)12-19(15)5-2-3-6-19/h8-10,15H,2-6,11-12H2,1H3,(H2,22,24,25,26).
What are the key properties of 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile?
3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile has a molecular weight of 414.90 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118390064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).