N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol

C28H24N4O3 — CID 169204110

IUPACN-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol
SMILESCO.Cc1c(NC(=O)c2ccccc2)cccc1-c1ncnc2[nH]c(-c3ccc(C=O)cc3)cc12
InChIInChI=1S/C27H20N4O2.CH4O/c1-17-21(8-5-9-23(17)31-27(33)20-6-3-2-4-7-20)25-22-14-24(30-26(22)29-16-28-25)19-12-10-18(15-32)11-13-19;1-2/h2-16H,1H3,(H,31,33)(H,28,29,30);2H,1H3
InChIKeyADEPGYALMDMMHV-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.27
Rot. Bonds5

About N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol

N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol (PubChem CID 169204110) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol.

Molecular Properties

Compound NameN-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol
PubChem CID169204110
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC NameN-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol
SMILESCO.Cc1c(NC(=O)c2ccccc2)cccc1-c1ncnc2[nH]c(-c3ccc(C=O)cc3)cc12
InChIInChI=1S/C27H20N4O2.CH4O/c1-17-21(8-5-9-23(17)31-27(33)20-6-3-2-4-7-20)25-22-14-24(30-26(22)29-16-28-25)19-12-10-18(15-32)11-13-19;1-2/h2-16H,1H3,(H,31,33)(H,28,29,30);2H,1H3
InChIKeyADEPGYALMDMMHV-UHFFFAOYSA-N
XLogP5.27
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 169204037
methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
CID 90071784
N-(2-methyl-3-phenylphenyl)benzamide
CID 70826263
N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide
CID 169204035
(8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide
CID 90073706
4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 169203968
N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
CID 90008391
4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane
CID 169204042
5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide
CID 144863054
4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide
CID 143645477
4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine
CID 143645374
4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide
CID 174715778

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol?
The IUPAC name of N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol (CID 169204110) is N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol.
What is the SMILES notation for N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol?
The canonical SMILES for N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol is CO.Cc1c(NC(=O)c2ccccc2)cccc1-c1ncnc2[nH]c(-c3ccc(C=O)cc3)cc12.
What is the InChIKey of N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol?
The InChIKey is ADEPGYALMDMMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2.CH4O/c1-17-21(8-5-9-23(17)31-27(33)20-6-3-2-4-7-20)25-22-14-24(30-26(22)29-16-28-25)19-12-10-18(15-32)11-13-19;1-2/h2-16H,1H3,(H,31,33)(H,28,29,30);2H,1H3.
What are the key properties of N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol?
N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol has a molecular weight of 464.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol is sourced from PubChem (CID 169204110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).