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

C20H18ClFN4O — CID 162239470

IUPAC[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCC1(CO)CCc2ncc(-c3ccnc(Nc4cc(F)ccc4Cl)n3)cc21
InChIInChI=1S/C20H18ClFN4O/c1-20(11-27)6-4-17-14(20)8-12(10-24-17)16-5-7-23-19(25-16)26-18-9-13(22)2-3-15(18)21/h2-3,5,7-10,27H,4,6,11H2,1H3,(H,23,25,26)
InChIKeyZWMSXXJFIDRCAX-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.27
Rot. Bonds4

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

[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (PubChem CID 162239470) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
PubChem CID162239470
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCC1(CO)CCc2ncc(-c3ccnc(Nc4cc(F)ccc4Cl)n3)cc21
InChIInChI=1S/C20H18ClFN4O/c1-20(11-27)6-4-17-14(20)8-12(10-24-17)16-5-7-23-19(25-16)26-18-9-13(22)2-3-15(18)21/h2-3,5,7-10,27H,4,6,11H2,1H3,(H,23,25,26)
InChIKeyZWMSXXJFIDRCAX-UHFFFAOYSA-N
XLogP4.27
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 161256634
[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157192550
[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
[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 158903759
[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
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-(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-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
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
[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-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 137400161

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The IUPAC name of [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (CID 162239470) is [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.
What is the SMILES notation for [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The canonical SMILES for [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is CC1(CO)CCc2ncc(-c3ccnc(Nc4cc(F)ccc4Cl)n3)cc21.
What is the InChIKey of [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The InChIKey is ZWMSXXJFIDRCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-20(11-27)6-4-17-14(20)8-12(10-24-17)16-5-7-23-19(25-16)26-18-9-13(22)2-3-15(18)21/h2-3,5,7-10,27H,4,6,11H2,1H3,(H,23,25,26).
What are the key properties of [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol has a molecular weight of 384.84 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is sourced from PubChem (CID 162239470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).