6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile

C22H25N9 — CID 118390079

IUPAC6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1NC1CC2CN(c3ccc(C#N)cn3)CC2C1
InChIInChI=1S/C22H25N9/c1-14-8-25-22(28-19-10-26-30(2)13-19)29-21(14)27-18-5-16-11-31(12-17(16)6-18)20-4-3-15(7-23)9-24-20/h3-4,8-10,13,16-18H,5-6,11-12H2,1-2H3,(H2,25,27,28,29)
InChIKeyOOPSYJSKVYWGLH-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.86
Rot. Bonds5

About 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile

6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 118390079) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID118390079
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1NC1CC2CN(c3ccc(C#N)cn3)CC2C1
InChIInChI=1S/C22H25N9/c1-14-8-25-22(28-19-10-26-30(2)13-19)29-21(14)27-18-5-16-11-31(12-17(16)6-18)20-4-3-15(7-23)9-24-20/h3-4,8-10,13,16-18H,5-6,11-12H2,1-2H3,(H2,25,27,28,29)
InChIKeyOOPSYJSKVYWGLH-UHFFFAOYSA-N
XLogP2.86
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile (CID 118390079) is 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile is Cc1cnc(Nc2cnn(C)c2)nc1NC1CC2CN(c3ccc(C#N)cn3)CC2C1.
What is the InChIKey of 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is OOPSYJSKVYWGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9/c1-14-8-25-22(28-19-10-26-30(2)13-19)29-21(14)27-18-5-16-11-31(12-17(16)6-18)20-4-3-15(7-23)9-24-20/h3-4,8-10,13,16-18H,5-6,11-12H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile?
6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 415.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118390079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).