2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

C26H25N7O3 — CID 155520084

IUPAC2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCC#CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIInChI=1S/C26H25N7O3/c1-4-7-22(34)29-15-16-10-11-21(36-3)20(14-16)31-26-32-23-18(12-13-28-23)24(33-26)30-19-9-6-5-8-17(19)25(35)27-2/h5-6,8-14H,15H2,1-3H3,(H,27,35)(H,29,34)(H3,28,30,31,32,33)
InChIKeySAOAUPAMDGJOJA-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.45
Rot. Bonds8

About 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 155520084) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID155520084
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCC#CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIInChI=1S/C26H25N7O3/c1-4-7-22(34)29-15-16-10-11-21(36-3)20(14-16)31-26-32-23-18(12-13-28-23)24(33-26)30-19-9-6-5-8-17(19)25(35)27-2/h5-6,8-14H,15H2,1-3H3,(H,27,35)(H,29,34)(H3,28,30,31,32,33)
InChIKeySAOAUPAMDGJOJA-UHFFFAOYSA-N
XLogP3.45
TPSA133.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155525309
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 55394070
2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 59441814
2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 129257188
2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 59441750
2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 118908158
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
CID 89261735
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779345

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 155520084) is 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is CC#CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1.
What is the InChIKey of 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is SAOAUPAMDGJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-4-7-22(34)29-15-16-10-11-21(36-3)20(14-16)31-26-32-23-18(12-13-28-23)24(33-26)30-19-9-6-5-8-17(19)25(35)27-2/h5-6,8-14H,15H2,1-3H3,(H,27,35)(H,29,34)(H3,28,30,31,32,33).
What are the key properties of 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 483.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 155520084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).