2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C22H30N8O — CID 170657573

IUPAC2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCOC1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)nc4c3CCC4)C2)CC1
InChIInChI=1S/C22H30N8O/c1-28-13-16(12-24-28)25-21-26-19-5-3-4-18(19)20(27-21)29-14-22(15-29,8-9-23)30-10-6-17(31-2)7-11-30/h12-13,17H,3-8,10-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyXDNGSEQWYIENFV-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.03
Rot. Bonds6

About 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 170657573) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID170657573
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCOC1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)nc4c3CCC4)C2)CC1
InChIInChI=1S/C22H30N8O/c1-28-13-16(12-24-28)25-21-26-19-5-3-4-18(19)20(27-21)29-14-22(15-29,8-9-23)30-10-6-17(31-2)7-11-30/h12-13,17H,3-8,10-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyXDNGSEQWYIENFV-UHFFFAOYSA-N
XLogP2.03
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723588
2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723593
2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723479
2-[3-[(4aS,6R)-6-methyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723542
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723865
2-[3-(5-azaspiro[2.4]heptan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723756
2-[3-(7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 171839468
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-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723630
2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723640
3-(fluoromethyl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-ol
CID 176723754
2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 118977378

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 170657573) is 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is COC1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)nc4c3CCC4)C2)CC1.
What is the InChIKey of 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is XDNGSEQWYIENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O/c1-28-13-16(12-24-28)25-21-26-19-5-3-4-18(19)20(27-21)29-14-22(15-29,8-9-23)30-10-6-17(31-2)7-11-30/h12-13,17H,3-8,10-11,14-15H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 422.54 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxypiperidin-1-yl)-1-[2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 170657573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).