4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide

C26H26N6O3 — CID 155308956

IUPAC4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCCO)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H26N6O3/c1-15(2)25(34)31-19-10-8-17(9-11-19)22-20(21-23(27)29-14-30-24(21)32(22)3)16-4-6-18(7-5-16)26(35)28-12-13-33/h4-11,14,33H,1,12-13H2,2-3H3,(H,28,35)(H,31,34)(H2,27,29,30)
InChIKeyHDSMHAHDLUORTH-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.12
Rot. Bonds7

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 155308956) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID155308956
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCCO)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H26N6O3/c1-15(2)25(34)31-19-10-8-17(9-11-19)22-20(21-23(27)29-14-30-24(21)32(22)3)16-4-6-18(7-5-16)26(35)28-12-13-33/h4-11,14,33H,1,12-13H2,2-3H3,(H,28,35)(H,31,34)(H2,27,29,30)
InChIKeyHDSMHAHDLUORTH-UHFFFAOYSA-N
XLogP3.12
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 155309563
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
N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309509
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 155309923
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-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155308969
N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 169284282
N-[4-[4-amino-5-[4-(cyclopentylmethylsulfonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309969
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-[4-[(2R)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309310
N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722932
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 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) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCCO)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is HDSMHAHDLUORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15(2)25(34)31-19-10-8-17(9-11-19)22-20(21-23(27)29-14-30-24(21)32(22)3)16-4-6-18(7-5-16)26(35)28-12-13-33/h4-11,14,33H,1,12-13H2,2-3H3,(H,28,35)(H,31,34)(H2,27,29,30).
What are the key properties of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide?
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 470.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 155308956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).