[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

C27H30Cl2N6O3 — CID 137399471

IUPAC[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
SMILESCOc1cc(N2CC3(CCOCC3)C2)c(Cl)cc1Nc1ncc(Cl)c(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C27H30Cl2N6O3/c1-26(15-36)12-32-24-17(26)7-16(10-30-24)23-19(29)11-31-25(34-23)33-20-8-18(28)21(9-22(20)37-2)35-13-27(14-35)3-5-38-6-4-27/h7-11,36H,3-6,12-15H2,1-2H3,(H,30,32)(H,31,33,34)
InChIKeyNLVHXAZBZSFBQU-UHFFFAOYSA-N
MW557.48 g/mol
LogP4.89
Rot. Bonds6

About [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

[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 (PubChem CID 137399471) has the molecular formula C27H30Cl2N6O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137399471
Molecular FormulaC27H30Cl2N6O3
Molecular Weight557.48 g/mol
Exact Mass556.18
IUPAC Name[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
SMILESCOc1cc(N2CC3(CCOCC3)C2)c(Cl)cc1Nc1ncc(Cl)c(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C27H30Cl2N6O3/c1-26(15-36)12-32-24-17(26)7-16(10-30-24)23-19(29)11-31-25(34-23)33-20-8-18(28)21(9-22(20)37-2)35-13-27(14-35)3-5-38-6-4-27/h7-11,36H,3-6,12-15H2,1-2H3,(H,30,32)(H,31,33,34)
InChIKeyNLVHXAZBZSFBQU-UHFFFAOYSA-N
XLogP4.89
TPSA104.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

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
[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
[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
[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
6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158844139
(3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271012
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-[5-chloro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol;[3-[2-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol;[3-[2-(5-fluoro-2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol;5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-(2-methoxyethoxy)-2-morpholin-4-ylbenzonitrile
CID 161331917
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(N2CC3(CCOCC3)C2)c(Cl)cc1Nc1ncc(Cl)c(-c2cnc3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of [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?
The InChIKey is NLVHXAZBZSFBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O3/c1-26(15-36)12-32-24-17(26)7-16(10-30-24)23-19(29)11-31-25(34-23)33-20-8-18(28)21(9-22(20)37-2)35-13-27(14-35)3-5-38-6-4-27/h7-11,36H,3-6,12-15H2,1-2H3,(H,30,32)(H,31,33,34).
What are the key properties of [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?
[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 has a molecular weight of 557.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137399471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).