4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid

C27H26N6O4 — CID 142410464

IUPAC4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5C(=O)O)cc4)cc23)c1
InChIInChI=1S/C27H26N6O4/c1-3-24(34)30-18-5-4-6-20(13-18)37-26-21-14-22(31-25(21)28-16-29-26)17-7-9-19(10-8-17)33-12-11-32(2)15-23(33)27(35)36/h3-10,13-14,16,23H,1,11-12,15H2,2H3,(H,30,34)(H,35,36)(H,28,29,31)
InChIKeyAGRYHDADMSHQIT-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.75
Rot. Bonds7

About 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid

4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid (PubChem CID 142410464) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid
PubChem CID142410464
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5C(=O)O)cc4)cc23)c1
InChIInChI=1S/C27H26N6O4/c1-3-24(34)30-18-5-4-6-20(13-18)37-26-21-14-22(31-25(21)28-16-29-26)17-7-9-19(10-8-17)33-12-11-32(2)15-23(33)27(35)36/h3-10,13-14,16,23H,1,11-12,15H2,2H3,(H,30,34)(H,35,36)(H,28,29,31)
InChIKeyAGRYHDADMSHQIT-UHFFFAOYSA-N
XLogP3.75
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410504
N-[3-[[6-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410479
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514
(E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
CID 146189805
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466
N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410469
N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 175201965
CID 158570266
CID 158570266
N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide
CID 146403880
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid (CID 142410464) is 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid is C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5C(=O)O)cc4)cc23)c1.
What is the InChIKey of 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid?
The InChIKey is AGRYHDADMSHQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-3-24(34)30-18-5-4-6-20(13-18)37-26-21-14-22(31-25(21)28-16-29-26)17-7-9-19(10-8-17)33-12-11-32(2)15-23(33)27(35)36/h3-10,13-14,16,23H,1,11-12,15H2,2H3,(H,30,34)(H,35,36)(H,28,29,31).
What are the key properties of 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid?
4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid has a molecular weight of 498.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 142410464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).