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

C24H27ClN6O3 — CID 137400503

IUPAC1-[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
SMILESCOc1cc(N2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C24H27ClN6O3/c1-24(13-32)12-28-22-16(24)7-14(10-27-22)18-3-5-26-23(29-18)30-19-8-17(25)20(9-21(19)34-2)31-6-4-15(33)11-31/h3,5,7-10,15,32-33H,4,6,11-13H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyISVGFCREBHLGPW-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.19
Rot. Bonds6

About 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

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 (PubChem CID 137400503) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137400503
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name1-[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
SMILESCOc1cc(N2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C24H27ClN6O3/c1-24(13-32)12-28-22-16(24)7-14(10-27-22)18-3-5-26-23(29-18)30-19-8-17(25)20(9-21(19)34-2)31-6-4-15(33)11-31/h3,5,7-10,15,32-33H,4,6,11-13H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyISVGFCREBHLGPW-UHFFFAOYSA-N
XLogP3.19
TPSA115.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[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
[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
[3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 159682411
[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-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157231861
[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
CID 156662281
CID 156662281
[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 137400161
5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130271107
6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158678717
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
6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158844139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of 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?
The InChIKey is ISVGFCREBHLGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-24(13-32)12-28-22-16(24)7-14(10-27-22)18-3-5-26-23(29-18)30-19-8-17(25)20(9-21(19)34-2)31-6-4-15(33)11-31/h3,5,7-10,15,32-33H,4,6,11-13H2,1-2H3,(H,27,28)(H,26,29,30).
What are the key properties of 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?
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 has a molecular weight of 482.97 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137400503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).