[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

C22H22N8O2 — CID 137400450

IUPAC[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
SMILESCOc1cc(-n2cncn2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C22H22N8O2/c1-22(11-31)10-26-20-16(22)7-14(9-25-20)17-5-6-24-21(28-17)29-18-4-3-15(8-19(18)32-2)30-13-23-12-27-30/h3-9,12-13,31H,10-11H2,1-2H3,(H,25,26)(H,24,28,29)
InChIKeySARSSMASHWXMPZ-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.55
Rot. Bonds6

About [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

[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 (PubChem CID 137400450) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137400450
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name[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
SMILESCOc1cc(-n2cncn2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C22H22N8O2/c1-22(11-31)10-26-20-16(22)7-14(9-25-20)17-5-6-24-21(28-17)29-18-4-3-15(8-19(18)32-2)30-13-23-12-27-30/h3-9,12-13,31H,10-11H2,1-2H3,(H,25,26)(H,24,28,29)
InChIKeySARSSMASHWXMPZ-UHFFFAOYSA-N
XLogP2.55
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[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-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 137400161
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
[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
[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157192550
(3R)-5-[2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270832
[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 158903759
[5-[5-chloro-2-[5-chloro-2-methoxy-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 137399471
3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580874
2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile
CID 161158595
[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157231861

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(-n2cncn2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of [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?
The InChIKey is SARSSMASHWXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-22(11-31)10-26-20-16(22)7-14(9-25-20)17-5-6-24-21(28-17)29-18-4-3-15(8-19(18)32-2)30-13-23-12-27-30/h3-9,12-13,31H,10-11H2,1-2H3,(H,25,26)(H,24,28,29).
What are the key properties of [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?
[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 has a molecular weight of 430.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137400450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).