6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile

C27H28N10O — CID 67391021

IUPAC6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)ccc1C#N
InChIInChI=1S/C27H28N10O/c1-38-26-19(12-29)2-3-21(34-26)15-35-10-5-22(6-11-35)36-16-27(17-36,7-8-28)37-14-20(13-33-37)24-23-4-9-30-25(23)32-18-31-24/h2-4,9,13-14,18,22H,5-7,10-11,15-17H2,1H3,(H,30,31,32)
InChIKeyBYQIUKQYAARDHH-UHFFFAOYSA-N
MW508.59 g/mol
LogP2.69
Rot. Bonds7

About 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile

6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile (PubChem CID 67391021) has the molecular formula C27H28N10O and a molecular weight of 508.59 g/mol. Its IUPAC name is 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile
PubChem CID67391021
Molecular FormulaC27H28N10O
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)ccc1C#N
InChIInChI=1S/C27H28N10O/c1-38-26-19(12-29)2-3-21(34-26)15-35-10-5-22(6-11-35)36-16-27(17-36,7-8-28)37-14-20(13-33-37)24-23-4-9-30-25(23)32-18-31-24/h2-4,9,13-14,18,22H,5-7,10-11,15-17H2,1H3,(H,30,31,32)
InChIKeyBYQIUKQYAARDHH-UHFFFAOYSA-N
XLogP2.69
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile (CID 67391021) is 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile is COc1nc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)ccc1C#N.
What is the InChIKey of 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is BYQIUKQYAARDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N10O/c1-38-26-19(12-29)2-3-21(34-26)15-35-10-5-22(6-11-35)36-16-27(17-36,7-8-28)37-14-20(13-33-37)24-23-4-9-30-25(23)32-18-31-24/h2-4,9,13-14,18,22H,5-7,10-11,15-17H2,1H3,(H,30,31,32).
What are the key properties of 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile?
6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 508.59 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 67391021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).