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

C30H33N9O — CID 155180903

IUPAC4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCN(C)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H33N9O/c1-35-7-9-36(10-8-35)24-12-27(30-23(13-31)16-34-39(30)20-24)22-4-5-28(32-15-22)37-18-25-11-26(19-37)38(25)17-21-3-6-29(40-2)33-14-21/h3-6,12,14-16,20,25-26H,7-11,17-19H2,1-2H3
InChIKeyBLMSWRQOCWCQDM-UHFFFAOYSA-N
MW535.66 g/mol
LogP2.89
Rot. Bonds6

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

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155180903) has the molecular formula C30H33N9O and a molecular weight of 535.66 g/mol. Its IUPAC name is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155180903
Molecular FormulaC30H33N9O
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCN(C)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H33N9O/c1-35-7-9-36(10-8-35)24-12-27(30-23(13-31)16-34-39(30)20-24)22-4-5-28(32-15-22)37-18-25-11-26(19-37)38(25)17-21-3-6-29(40-2)33-14-21/h3-6,12,14-16,20,25-26H,7-11,17-19H2,1-2H3
InChIKeyBLMSWRQOCWCQDM-UHFFFAOYSA-N
XLogP2.89
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155180903) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCN(C)CC5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is BLMSWRQOCWCQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O/c1-35-7-9-36(10-8-35)24-12-27(30-23(13-31)16-34-39(30)20-24)22-4-5-28(32-15-22)37-18-25-11-26(19-37)38(25)17-21-3-6-29(40-2)33-14-21/h3-6,12,14-16,20,25-26H,7-11,17-19H2,1-2H3.
What are the key properties of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 535.66 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155180903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).