6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C17H17N5O2 — CID 172625986

IUPAC6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(=O)[nH]c(C)nc32)c1C
InChIInChI=1S/C17H17N5O2/c1-8-5-6-12(24-4)9(2)14(8)22-15(19)11(7-18)13-16(22)20-10(3)21-17(13)23/h5-6H,19H2,1-4H3,(H,20,21,23)
InChIKeyIYGGQOWNTQUTHB-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.10
Rot. Bonds2

About 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 172625986) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID172625986
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(=O)[nH]c(C)nc32)c1C
InChIInChI=1S/C17H17N5O2/c1-8-5-6-12(24-4)9(2)14(8)22-15(19)11(7-18)13-16(22)20-10(3)21-17(13)23/h5-6H,19H2,1-4H3,(H,20,21,23)
InChIKeyIYGGQOWNTQUTHB-UHFFFAOYSA-N
XLogP2.10
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638125
6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638237
2-amino-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
CID 168731126
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
CID 178111136
methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate
CID 168731101
ethyl 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2,3-dimethylpyrrolo[2,3-b]pyrazine-7-carboxylate
CID 175942107
11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile
CID 172622430
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
CID 178110788
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
CID 172622058
[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid
CID 166773279
2-amino-5-cyclopropyl-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxopyrrolo[2,3-c]pyridine-3-carbonitrile
CID 177163635
7-acetyl-6-amino-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyrazin-2-one
CID 156869576

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 172625986) is 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3c(=O)[nH]c(C)nc32)c1C.
What is the InChIKey of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is IYGGQOWNTQUTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-8-5-6-12(24-4)9(2)14(8)22-15(19)11(7-18)13-16(22)20-10(3)21-17(13)23/h5-6H,19H2,1-4H3,(H,20,21,23).
What are the key properties of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 323.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 172625986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).