2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C32H33N5O3 — CID 149382412

IUPAC2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1ccc(Oc2nc(-c3ccoc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C32H33N5O3/c1-21-4-7-27(40-32-30-28(8-10-33-30)34-31(35-32)25-9-15-39-20-25)17-26(21)18-29(38)23-5-6-24(22(2)16-23)19-37-13-11-36(3)12-14-37/h4-10,15-17,20,33H,11-14,18-19H2,1-3H3
InChIKeyYLXKRORVUQDOCL-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.80
Rot. Bonds8

About 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 149382412) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID149382412
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1ccc(Oc2nc(-c3ccoc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C32H33N5O3/c1-21-4-7-27(40-32-30-28(8-10-33-30)34-31(35-32)25-9-15-39-20-25)17-26(21)18-29(38)23-5-6-24(22(2)16-23)19-37-13-11-36(3)12-14-37/h4-10,15-17,20,33H,11-14,18-19H2,1-3H3
InChIKeyYLXKRORVUQDOCL-UHFFFAOYSA-N
XLogP5.80
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone with MolForge

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Related Compounds

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CID 11613133
N-[3-(1H-imidazol-1-yl)propyl]-3-phenyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}furo[2,3-b]pyridin-4-amine
CID 11656560
1h-Benzimidazol-2-Yl(4-{[3-(Morpholin-4-Yl)pyrazin-2-Yl]oxy}phenyl)methanone
CID 46207938
5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CID 71581423
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225574
(7-Benzyloxy-1H-indol-3-yl)-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10695777
1H-benzimidazol-2-yl-[4-[3-(4-methoxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208073
N-[2-methyl-5-(7H-purin-6-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 67378301
1H-benzimidazol-2-yl-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
CID 59326801
1H-benzimidazol-2-yl-[4-[[3-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
CID 59327002
N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 5164621
(2S)-2-[[6-(2-methylfuran-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]oxy]-2-phenylethanamine
CID 137646508

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 149382412) is 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1ccc(Oc2nc(-c3ccoc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.
What is the InChIKey of 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is YLXKRORVUQDOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-21-4-7-27(40-32-30-28(8-10-33-30)34-31(35-32)25-9-15-39-20-25)17-26(21)18-29(38)23-5-6-24(22(2)16-23)19-37-13-11-36(3)12-14-37/h4-10,15-17,20,33H,11-14,18-19H2,1-3H3.
What are the key properties of 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 535.65 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 149382412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).