4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H31N9O3 — CID 134435923

IUPAC4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OC[C@@H]5CNCCO5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H31N9O3/c1-39-28-3-2-19(9-34-28)14-37-21-6-22(37)16-36(15-21)27-13-32-26(12-33-27)25-7-23(41-18-24-11-31-4-5-40-24)17-38-29(25)20(8-30)10-35-38/h2-3,7,9-10,12-13,17,21-22,24,31H,4-6,11,14-16,18H2,1H3/t21?,22?,24-/m0/s1
InChIKeyGTQISTQEBXXLPC-IWAAJCSBSA-N
MW553.63 g/mol
LogP1.90
Rot. Bonds8

About 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134435923) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134435923
Molecular FormulaC29H31N9O3
Molecular Weight553.63 g/mol
Exact Mass553.25
IUPAC Name4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OC[C@@H]5CNCCO5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H31N9O3/c1-39-28-3-2-19(9-34-28)14-37-21-6-22(37)16-36(15-21)27-13-32-26(12-33-27)25-7-23(41-18-24-11-31-4-5-40-24)17-38-29(25)20(8-30)10-35-38/h2-3,7,9-10,12-13,17,21-22,24,31H,4-6,11,14-16,18H2,1H3/t21?,22?,24-/m0/s1
InChIKeyGTQISTQEBXXLPC-IWAAJCSBSA-N
XLogP1.90
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134435923) is 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OC[C@@H]5CNCCO5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is GTQISTQEBXXLPC-IWAAJCSBSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-39-28-3-2-19(9-34-28)14-37-21-6-22(37)16-36(15-21)27-13-32-26(12-33-27)25-7-23(41-18-24-11-31-4-5-40-24)17-38-29(25)20(8-30)10-35-38/h2-3,7,9-10,12-13,17,21-22,24,31H,4-6,11,14-16,18H2,1H3/t21?,22?,24-/m0/s1.
What are the key properties of 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 553.63 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2S)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134435923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).