[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol

C25H28ClN5O3 — CID 157231861

IUPAC[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCOc1cc(N2CCOCC2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C25H28ClN5O3/c1-25(15-32)5-3-20-17(25)11-16(14-28-20)19-4-6-27-24(29-19)30-21-12-18(26)22(13-23(21)33-2)31-7-9-34-10-8-31/h4,6,11-14,32H,3,5,7-10,15H2,1-2H3,(H,27,29,30)
InChIKeyJYOIFKBWQFGMNH-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.98
Rot. Bonds6

About [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol

[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (PubChem CID 157231861) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
PubChem CID157231861
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCOc1cc(N2CCOCC2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C25H28ClN5O3/c1-25(15-32)5-3-20-17(25)11-16(14-28-20)19-4-6-27-24(29-19)30-21-12-18(26)22(13-23(21)33-2)31-7-9-34-10-8-31/h4,6,11-14,32H,3,5,7-10,15H2,1-2H3,(H,27,29,30)
InChIKeyJYOIFKBWQFGMNH-UHFFFAOYSA-N
XLogP3.98
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[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
[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
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-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157192550
6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158844139
[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 158903759
[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 162239470
[3-[2-[5-chloro-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 158332806
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-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 161256634
[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
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 [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The IUPAC name of [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) is [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.
What is the SMILES notation for [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The canonical SMILES for [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is COc1cc(N2CCOCC2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1.
What is the InChIKey of [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The InChIKey is JYOIFKBWQFGMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-25(15-32)5-3-20-17(25)11-16(14-28-20)19-4-6-27-24(29-19)30-21-12-18(26)22(13-23(21)33-2)31-7-9-34-10-8-31/h4,6,11-14,32H,3,5,7-10,15H2,1-2H3,(H,27,29,30).
What are the key properties of [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol has a molecular weight of 481.98 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is sourced from PubChem (CID 157231861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).