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

C24H29N5O2 — CID 158903759

IUPAC[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCOc1cc(CN(C)C)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C24H29N5O2/c1-24(15-30)9-7-20-18(24)12-17(13-26-20)19-8-10-25-23(27-19)28-21-6-5-16(14-29(2)3)11-22(21)31-4/h5-6,8,10-13,30H,7,9,14-15H2,1-4H3,(H,25,27,28)
InChIKeyJFTULPOHJDHKPD-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.55
Rot. Bonds7

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

[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (PubChem CID 158903759) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
PubChem CID158903759
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
SMILESCOc1cc(CN(C)C)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
InChIInChI=1S/C24H29N5O2/c1-24(15-30)9-7-20-18(24)12-17(13-26-20)19-8-10-25-23(27-19)28-21-6-5-16(14-29(2)3)11-22(21)31-4/h5-6,8,10-13,30H,7,9,14-15H2,1-4H3,(H,25,27,28)
InChIKeyJFTULPOHJDHKPD-UHFFFAOYSA-N
XLogP3.55
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[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
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-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 159682411
[3-[2-(2-chloro-5-fluoroanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 162239470
[3-[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 161256634
[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-chloro-4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 156532320
[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
[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
(3R)-5-[2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270832

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The IUPAC name of [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (CID 158903759) is [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.
What is the SMILES notation for [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The canonical SMILES for [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is COc1cc(CN(C)C)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1.
What is the InChIKey of [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
The InChIKey is JFTULPOHJDHKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-24(15-30)9-7-20-18(24)12-17(13-26-20)19-8-10-25-23(27-19)28-21-6-5-16(14-29(2)3)11-22(21)31-4/h5-6,8,10-13,30H,7,9,14-15H2,1-4H3,(H,25,27,28).
What are the key properties of [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?
[3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol has a molecular weight of 419.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is sourced from PubChem (CID 158903759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).