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

C21H21ClN4O — CID 161256634

IUPAC[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCc1c(Cl)cccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C21H21ClN4O/c1-13-16(22)4-3-5-17(13)25-20-23-9-7-18(26-20)14-10-15-19(24-11-14)6-8-21(15,2)12-27/h3-5,7,9-11,27H,6,8,12H2,1-2H3,(H,23,25,26)
InChIKeyVBZVIACBTHMHIH-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.44
Rot. Bonds4

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

[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (PubChem CID 161256634) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
PubChem CID161256634
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCc1c(Cl)cccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C21H21ClN4O/c1-13-16(22)4-3-5-17(13)25-20-23-9-7-18(26-20)14-10-15-19(24-11-14)6-8-21(15,2)12-27/h3-5,7,9-11,27H,6,8,12H2,1-2H3,(H,23,25,26)
InChIKeyVBZVIACBTHMHIH-UHFFFAOYSA-N
XLogP4.44
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 162239470
[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
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-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid
CID 130271098
[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-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The IUPAC name of [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (CID 161256634) is [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.
What is the SMILES notation for [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The canonical SMILES for [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is Cc1c(Cl)cccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1.
What is the InChIKey of [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The InChIKey is VBZVIACBTHMHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13-16(22)4-3-5-17(13)25-20-23-9-7-18(26-20)14-10-15-19(24-11-14)6-8-21(15,2)12-27/h3-5,7,9-11,27H,6,8,12H2,1-2H3,(H,23,25,26).
What are the key properties of [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol has a molecular weight of 380.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is sourced from PubChem (CID 161256634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).