methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate

C26H26N4O4 — CID 122676895

IUPACmethyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(C)c1
InChIInChI=1S/C26H26N4O4/c1-15-13-17(25(32)33-2)9-12-21(15)28-26-29-23-22(24(30-26)34-19-5-3-4-6-19)20(14-27-23)16-7-10-18(31)11-8-16/h7-14,19,31H,3-6H2,1-2H3,(H2,27,28,29,30)
InChIKeyQVFQEYLUHWXRAH-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.49
Rot. Bonds6

About methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate

methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate (PubChem CID 122676895) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate
PubChem CID122676895
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Namemethyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(C)c1
InChIInChI=1S/C26H26N4O4/c1-15-13-17(25(32)33-2)9-12-21(15)28-26-29-23-22(24(30-26)34-19-5-3-4-6-19)20(14-27-23)16-7-10-18(31)11-8-16/h7-14,19,31H,3-6H2,1-2H3,(H2,27,28,29,30)
InChIKeyQVFQEYLUHWXRAH-UHFFFAOYSA-N
XLogP5.49
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 121353626
4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 158342182
aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 144671699
4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide
CID 159240769
3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 121353375
4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 161108983
3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 121353365
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
CID 121342306
4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 129263043
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate (CID 122676895) is methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate is COC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(C)c1.
What is the InChIKey of methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate?
The InChIKey is QVFQEYLUHWXRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-15-13-17(25(32)33-2)9-12-21(15)28-26-29-23-22(24(30-26)34-19-5-3-4-6-19)20(14-27-23)16-7-10-18(31)11-8-16/h7-14,19,31H,3-6H2,1-2H3,(H2,27,28,29,30).
What are the key properties of methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate?
methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate has a molecular weight of 458.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate is sourced from PubChem (CID 122676895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).