2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

C25H25N7O3 — CID 155525309

IUPAC2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIInChI=1S/C25H25N7O3/c1-4-21(33)28-14-15-9-10-20(35-3)19(13-15)30-25-31-22-17(11-12-27-22)23(32-25)29-18-8-6-5-7-16(18)24(34)26-2/h4-13H,1,14H2,2-3H3,(H,26,34)(H,28,33)(H3,27,29,30,31,32)
InChIKeyLBDQNZXQCZAHPP-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.62
Rot. Bonds9

About 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 155525309) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID155525309
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIInChI=1S/C25H25N7O3/c1-4-21(33)28-14-15-9-10-20(35-3)19(13-15)30-25-31-22-17(11-12-27-22)23(32-25)29-18-8-6-5-7-16(18)24(34)26-2/h4-13H,1,14H2,2-3H3,(H,26,34)(H,28,33)(H3,27,29,30,31,32)
InChIKeyLBDQNZXQCZAHPP-UHFFFAOYSA-N
XLogP3.62
TPSA133.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[5-[(but-2-ynoylamino)methyl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155520084
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
CID 89261735
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 55394070
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59442003
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
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-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 59441814
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 145003010
2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 59442086
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 155525309) is 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1.
What is the InChIKey of 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is LBDQNZXQCZAHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-4-21(33)28-14-15-9-10-20(35-3)19(13-15)30-25-31-22-17(11-12-27-22)23(32-25)29-18-8-6-5-7-16(18)24(34)26-2/h4-13H,1,14H2,2-3H3,(H,26,34)(H,28,33)(H3,27,29,30,31,32).
What are the key properties of 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 471.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-5-[(prop-2-enoylamino)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 155525309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).