[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol

C21H23N5O2 — CID 137400161

IUPAC[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCOc1ccc(C)c(Nc2nccc(-c3cnc4c(c3)C(C)(CO)CN4)n2)c1
InChIInChI=1S/C21H23N5O2/c1-13-4-5-15(28-3)9-18(13)26-20-22-7-6-17(25-20)14-8-16-19(23-10-14)24-11-21(16,2)12-27/h4-10,27H,11-12H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyALAGNOQQOIQWKZ-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.27
Rot. Bonds5

About [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol

[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 137400161) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
PubChem CID137400161
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCOc1ccc(C)c(Nc2nccc(-c3cnc4c(c3)C(C)(CO)CN4)n2)c1
InChIInChI=1S/C21H23N5O2/c1-13-4-5-15(28-3)9-18(13)26-20-22-7-6-17(25-20)14-8-16-19(23-10-14)24-11-21(16,2)12-27/h4-10,27H,11-12H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyALAGNOQQOIQWKZ-UHFFFAOYSA-N
XLogP3.27
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[2-[2-methoxy-4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 137400450
[4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone
CID 137400114
[5-[2-[5-chloro-4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 156532320
4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methyl-N-(oxan-4-yl)benzamide
CID 137400967
1-[2-chloro-4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-5-methoxyphenyl]pyrrolidin-3-ol
CID 137400503
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157192550
(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-5-methyl-2-(2-methylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130269031
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268908
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268923

Frequently Asked Questions

What is the IUPAC name of [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?
The IUPAC name of [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol (CID 137400161) is [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol.
What is the SMILES notation for [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?
The canonical SMILES for [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol is COc1ccc(C)c(Nc2nccc(-c3cnc4c(c3)C(C)(CO)CN4)n2)c1.
What is the InChIKey of [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is ALAGNOQQOIQWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13-4-5-15(28-3)9-18(13)26-20-22-7-6-17(25-20)14-8-16-19(23-10-14)24-11-21(16,2)12-27/h4-10,27H,11-12H2,1-3H3,(H,23,24)(H,22,25,26).
What are the key properties of [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?
[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 377.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 137400161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).