[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol

C21H22N4O2 — CID 157192550

IUPAC[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCOc1ccccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C21H22N4O2/c1-21(13-26)9-7-17-15(21)11-14(12-23-17)16-8-10-22-20(24-16)25-18-5-3-4-6-19(18)27-2/h3-6,8,10-12,26H,7,9,13H2,1-2H3,(H,22,24,25)
InChIKeyAPWHWRZTCQPORB-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.49
Rot. Bonds5

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

[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (PubChem CID 157192550) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
PubChem CID157192550
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCOc1ccccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C21H22N4O2/c1-21(13-26)9-7-17-15(21)11-14(12-23-17)16-8-10-22-20(24-16)25-18-5-3-4-6-19(18)27-2/h3-6,8,10-12,26H,7,9,13H2,1-2H3,(H,22,24,25)
InChIKeyAPWHWRZTCQPORB-UHFFFAOYSA-N
XLogP3.49
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 158903759
[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 161256634
[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-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157231861
[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
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
N-(4-bromo-2-methoxyphenyl)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-amine
CID 160978703
[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
[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-[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
[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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The IUPAC name of [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (CID 157192550) is [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.
What is the SMILES notation for [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The canonical SMILES for [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is COc1ccccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1.
What is the InChIKey of [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The InChIKey is APWHWRZTCQPORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21(13-26)9-7-17-15(21)11-14(12-23-17)16-8-10-22-20(24-16)25-18-5-3-4-6-19(18)27-2/h3-6,8,10-12,26H,7,9,13H2,1-2H3,(H,22,24,25).
What are the key properties of [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol has a molecular weight of 362.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is sourced from PubChem (CID 157192550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).