2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile

C20H25ClN8O — CID 176723676

IUPAC2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
SMILESCn1cc(Nc2ncc(Cl)c(N3CC(CC#N)(N4CCC5(CC4)COC5)C3)n2)cn1
InChIInChI=1S/C20H25ClN8O/c1-27-10-15(8-24-27)25-18-23-9-16(21)17(26-18)28-11-20(12-28,2-5-22)29-6-3-19(4-7-29)13-30-14-19/h8-10H,2-4,6-7,11-14H2,1H3,(H,23,25,26)
InChIKeyRFHLTYBTALQEPY-UHFFFAOYSA-N
MW428.93 g/mol
LogP2.19
Rot. Bonds5

About 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile

2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723676) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
PubChem CID176723676
Molecular FormulaC20H25ClN8O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
SMILESCn1cc(Nc2ncc(Cl)c(N3CC(CC#N)(N4CCC5(CC4)COC5)C3)n2)cn1
InChIInChI=1S/C20H25ClN8O/c1-27-10-15(8-24-27)25-18-23-9-16(21)17(26-18)28-11-20(12-28,2-5-22)29-6-3-19(4-7-29)13-30-14-19/h8-10H,2-4,6-7,11-14H2,1H3,(H,23,25,26)
InChIKeyRFHLTYBTALQEPY-UHFFFAOYSA-N
XLogP2.19
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[1-[5-Fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723548
2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723758
5-chloro-N2-(1-methyl-1H-pyrazol-4-yl)-N4-((tetrahydro-2H-pyran-4-yl)methyl)pyrimidine-2,4-diamine
CID 71611074
5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732545
2-[1-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
CID 176723473
2-[1-[5-Methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
CID 176723482
2-[3-[4-(2-Methoxyethyl)piperazin-1-yl]-1-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723483
2-[1-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile
CID 176723526
2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile
CID 176723568
2-[3-(6-Azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723646
2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723664
2-[1-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 176723683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile (CID 176723676) is 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile is Cn1cc(Nc2ncc(Cl)c(N3CC(CC#N)(N4CCC5(CC4)COC5)C3)n2)cn1.
What is the InChIKey of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
The InChIKey is RFHLTYBTALQEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8O/c1-27-10-15(8-24-27)25-18-23-9-16(21)17(26-18)28-11-20(12-28,2-5-22)29-6-3-19(4-7-29)13-30-14-19/h8-10H,2-4,6-7,11-14H2,1H3,(H,23,25,26).
What are the key properties of 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile has a molecular weight of 428.93 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).