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

C19H24N8O — CID 176723568

IUPAC2-[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
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC3(COC3)C2)C1
InChIInChI=1S/C19H24N8O/c1-14-5-21-17(23-15-6-22-25(2)7-15)24-16(14)26-10-19(11-26,3-4-20)27-8-18(9-27)12-28-13-18/h5-7H,3,8-13H2,1-2H3,(H,21,23,24)
InChIKeyXJPPPESRRMVXNI-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.07
Rot. Bonds5

About 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

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 (PubChem CID 176723568) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176723568
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name2-[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
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC3(COC3)C2)C1
InChIInChI=1S/C19H24N8O/c1-14-5-21-17(23-15-6-22-25(2)7-15)24-16(14)26-10-19(11-26,3-4-20)27-8-18(9-27)12-28-13-18/h5-7H,3,8-13H2,1-2H3,(H,21,23,24)
InChIKeyXJPPPESRRMVXNI-UHFFFAOYSA-N
XLogP1.07
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
2-[3-(4-Fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723459
2-[3-[[(1S,3R)-3-fluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723486
2-[3-(2,2-Difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723522
2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723539
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-[[(1S,3S)-3-fluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723594
2-[3-[(3-Fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723597
2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723615
2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723635
2-[3-[[(1R,3S)-3-fluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723639
2-[3-(7,7-Difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC3(COC3)C2)C1.
What is the InChIKey of 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?
The InChIKey is XJPPPESRRMVXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-14-5-21-17(23-15-6-22-25(2)7-15)24-16(14)26-10-19(11-26,3-4-20)27-8-18(9-27)12-28-13-18/h5-7H,3,8-13H2,1-2H3,(H,21,23,24).
What are the key properties of 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?
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 has a molecular weight of 380.46 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176723568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).