N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C27H28N6O2 — CID 155310663

IUPACN-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(CC(=O)N(C)C)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H28N6O2/c1-16(2)27(35)31-20-12-10-19(11-13-20)24-22(23-25(28)29-15-30-26(23)33(24)5)18-8-6-17(7-9-18)14-21(34)32(3)4/h6-13,15H,1,14H2,2-5H3,(H,31,35)(H2,28,29,30)
InChIKeyINTOIVCZLJXWEY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.03
Rot. Bonds6

About N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310663) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155310663
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(CC(=O)N(C)C)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H28N6O2/c1-16(2)27(35)31-20-12-10-19(11-13-20)24-22(23-25(28)29-15-30-26(23)33(24)5)18-8-6-17(7-9-18)14-21(34)32(3)4/h6-13,15H,1,14H2,2-5H3,(H,31,35)(H2,28,29,30)
InChIKeyINTOIVCZLJXWEY-UHFFFAOYSA-N
XLogP4.03
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
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-(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-(2-hydroxyethyl)benzamide
CID 155308956
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-(cyclopentylmethylsulfonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309969
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-(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
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
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
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-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-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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of 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) is N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(CC(=O)N(C)C)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is INTOIVCZLJXWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-16(2)27(35)31-20-12-10-19(11-13-20)24-22(23-25(28)29-15-30-26(23)33(24)5)18-8-6-17(7-9-18)14-21(34)32(3)4/h6-13,15H,1,14H2,2-5H3,(H,31,35)(H2,28,29,30).
What are the key properties of N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 468.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).