5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid

C26H22N6O3 — CID 155309148

IUPAC5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4[nH]c(C(=O)O)cc4c3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H22N6O3/c1-13(2)25(33)30-17-7-4-14(5-8-17)22-20(21-23(27)28-12-29-24(21)32(22)3)15-6-9-18-16(10-15)11-19(31-18)26(34)35/h4-12,31H,1H2,2-3H3,(H,30,33)(H,34,35)(H2,27,28,29)
InChIKeyPQQGGCVGRBHNKO-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.58
Rot. Bonds5

About 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid

5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid (PubChem CID 155309148) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid
PubChem CID155309148
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4[nH]c(C(=O)O)cc4c3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H22N6O3/c1-13(2)25(33)30-17-7-4-14(5-8-17)22-20(21-23(27)28-12-29-24(21)32(22)3)15-6-9-18-16(10-15)11-19(31-18)26(34)35/h4-12,31H,1H2,2-3H3,(H,30,33)(H,34,35)(H2,27,28,29)
InChIKeyPQQGGCVGRBHNKO-UHFFFAOYSA-N
XLogP4.58
TPSA138.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-5-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155308926
N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309509
N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
CID 155308889
N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310663
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
CID 155308956
N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310657
N-[4-[4-amino-7-methyl-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309470
N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310188
N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309212
N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309461
N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 169284280
N-[4-[4-amino-5-[4-(cyclopentylmethylsulfonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309969

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid (CID 155309148) is 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4[nH]c(C(=O)O)cc4c3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid?
The InChIKey is PQQGGCVGRBHNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-13(2)25(33)30-17-7-4-14(5-8-17)22-20(21-23(27)28-12-29-24(21)32(22)3)15-6-9-18-16(10-15)11-19(31-18)26(34)35/h4-12,31H,1H2,2-3H3,(H,30,33)(H,34,35)(H2,27,28,29).
What are the key properties of 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid?
5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 155309148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).