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

C27H29N5O3 — CID 155309509

IUPACN-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OCC)c(OCC)c3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H29N5O3/c1-6-34-20-13-10-18(14-21(20)35-7-2)22-23-25(28)29-15-30-26(23)32(5)24(22)17-8-11-19(12-9-17)31-27(33)16(3)4/h8-15H,3,6-7H2,1-2,4-5H3,(H,31,33)(H2,28,29,30)
InChIKeyNULWNRCSUSXRCU-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.20
Rot. Bonds8

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

N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309509) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155309509
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OCC)c(OCC)c3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H29N5O3/c1-6-34-20-13-10-18(14-21(20)35-7-2)22-23-25(28)29-15-30-26(23)32(5)24(22)17-8-11-19(12-9-17)31-27(33)16(3)4/h8-15H,3,6-7H2,1-2,4-5H3,(H,31,33)(H2,28,29,30)
InChIKeyNULWNRCSUSXRCU-UHFFFAOYSA-N
XLogP5.20
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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-[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]-2-cyclopropyloxybenzamide;fluorocyclobutane
CID 155722919
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
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
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-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
CID 155308889
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide
CID 155309184
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-(cyclopentylmethylsulfonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309969
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309509) is N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OCC)c(OCC)c3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is NULWNRCSUSXRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-6-34-20-13-10-18(14-21(20)35-7-2)22-23-25(28)29-15-30-26(23)32(5)24(22)17-8-11-19(12-9-17)31-27(33)16(3)4/h8-15H,3,6-7H2,1-2,4-5H3,(H,31,33)(H2,28,29,30).
What are the key properties of N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 471.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).