2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C21H16ClN5O — CID 177130108

IUPAC2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCOc1ccc(C)c(-c2cnc3[nH]c(-c4cnc(Cl)nc4)cc3c2C#N)c1C
InChIInChI=1S/C21H16ClN5O/c1-11-4-5-18(28-3)12(2)19(11)16-10-24-20-14(15(16)7-23)6-17(27-20)13-8-25-21(22)26-9-13/h4-6,8-10H,1-3H3,(H,24,27)
InChIKeyKSNNCMHNPHQRIV-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.84
Rot. Bonds3

About 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 177130108) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID177130108
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCOc1ccc(C)c(-c2cnc3[nH]c(-c4cnc(Cl)nc4)cc3c2C#N)c1C
InChIInChI=1S/C21H16ClN5O/c1-11-4-5-18(28-3)12(2)19(11)16-10-24-20-14(15(16)7-23)6-17(27-20)13-8-25-21(22)26-9-13/h4-6,8-10H,1-3H3,(H,24,27)
InChIKeyKSNNCMHNPHQRIV-UHFFFAOYSA-N
XLogP4.84
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide
CID 177130218
2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130134
5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176733004
5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176732984
5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130207
5-(3-hydroxy-2,6-dimethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176732989
5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176733027
5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130208
3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130228
3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130130
3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile
CID 175636958

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 177130108) is 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is COc1ccc(C)c(-c2cnc3[nH]c(-c4cnc(Cl)nc4)cc3c2C#N)c1C.
What is the InChIKey of 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is KSNNCMHNPHQRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c1-11-4-5-18(28-3)12(2)19(11)16-10-24-20-14(15(16)7-23)6-17(27-20)13-8-25-21(22)26-9-13/h4-6,8-10H,1-3H3,(H,24,27).
What are the key properties of 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 389.85 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 177130108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).