[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

C31H30N4O4S — CID 86667204

IUPAC[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)cc1
InChIInChI=1S/C31H30N4O4S/c1-21-10-12-27(13-11-21)40(36,37)39-19-23-14-25(15-23)35-17-28(29-30(32)33-20-34-31(29)35)24-8-5-9-26(16-24)38-18-22-6-3-2-4-7-22/h2-13,16-17,20,23,25H,14-15,18-19H2,1H3,(H2,32,33,34)
InChIKeyVOYPUCCGJIOICV-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.92
Rot. Bonds9

About [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (PubChem CID 86667204) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
PubChem CID86667204
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Name[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)cc1
InChIInChI=1S/C31H30N4O4S/c1-21-10-12-27(13-11-21)40(36,37)39-19-23-14-25(15-23)35-17-28(29-30(32)33-20-34-31(29)35)24-8-5-9-26(16-24)38-18-22-6-3-2-4-7-22/h2-13,16-17,20,23,25H,14-15,18-19H2,1H3,(H2,32,33,34)
InChIKeyVOYPUCCGJIOICV-UHFFFAOYSA-N
XLogP5.92
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Nvp-aew541
CID 11476171
Nvp-adw742
CID 9825149
7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 45270897
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
7-[3-(Azetidin-1-Ylmethyl)cyclobutyl]-5-[3-[[(2~{r})-Oxan-2-Yl]methoxy]phenyl]pyrrolo[2,3-D]pyrimidin-4-Amine
CID 67035535
7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597433
N-[(3-{4-Amino-5-[3-(Benzyloxy)phenyl]-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl}cyclobutyl)methyl]acetamide
CID 9867941
7-tert-Butyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 9950678
7-cyclopentyl-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10267270
5-(3-Methoxyphenyl)-7-phenyl-4-aminopyrrolo[2,3-d]pyrimidine
CID 15858662
2-(4-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl)ethanol
CID 18792941
7-Cyclopentyl-5-(3-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597400

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (CID 86667204) is [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)cc1.
What is the InChIKey of [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The InChIKey is VOYPUCCGJIOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-21-10-12-27(13-11-21)40(36,37)39-19-23-14-25(15-23)35-17-28(29-30(32)33-20-34-31(29)35)24-8-5-9-26(16-24)38-18-22-6-3-2-4-7-22/h2-13,16-17,20,23,25H,14-15,18-19H2,1H3,(H2,32,33,34).
What are the key properties of [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate has a molecular weight of 554.67 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86667204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).