2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone

C27H34N6O5 — CID 122192153

IUPAC2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OCC(=O)N1CCCC1
InChIInChI=1S/C27H34N6O5/c1-18-12-33(14-19(18)13-31-15-21(34)16-31)24-6-7-28-27(30-24)29-20-10-22(36-2)26(23(11-20)37-3)38-17-25(35)32-8-4-5-9-32/h6-7,10-12,14,21,34H,4-5,8-9,13,15-17H2,1-3H3,(H,28,29,30)
InChIKeyWFGIFQKKFYHUEG-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.51
Rot. Bonds10

About 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 122192153) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID122192153
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OCC(=O)N1CCCC1
InChIInChI=1S/C27H34N6O5/c1-18-12-33(14-19(18)13-31-15-21(34)16-31)24-6-7-28-27(30-24)29-20-10-22(36-2)26(23(11-20)37-3)38-17-25(35)32-8-4-5-9-32/h6-7,10-12,14,21,34H,4-5,8-9,13,15-17H2,1-3H3,(H,28,29,30)
InChIKeyWFGIFQKKFYHUEG-UHFFFAOYSA-N
XLogP2.51
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

6-(2-Methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442302
N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44525953
1-[[4-Methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
CID 122192141
4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 122192143
2-[4-[[4-[3-[(3-Hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
CID 122192149
2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 122192154
7-(pyridin-2-yl)-2-(3,4,5-trimethoxyphenylamino)-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
CID 11474859
(S)-tert-butyl 4-(2-(hydroxymethyl)pyrrolidin-1-yl)-2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 137363056
(S)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 137363064
(S)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 137363836
(S)-3-(2-(2-(hydroxymethyl)pyrrolidin-1-yl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)propanamide
CID 142497933
(S)-tert-butyl 4-(2-(hydroxymethyl)pyrrolidin-1-yl)-2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
CID 142498076

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone (CID 122192153) is 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone is COc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is WFGIFQKKFYHUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-18-12-33(14-19(18)13-31-15-21(34)16-31)24-6-7-28-27(30-24)29-20-10-22(36-2)26(23(11-20)37-3)38-17-25(35)32-8-4-5-9-32/h6-7,10-12,14,21,34H,4-5,8-9,13,15-17H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 522.61 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 122192153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).