[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate

C33H31N5O3S — CID 130348754

IUPAC[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate
SMILESCC1=CC=C(S(=O)(=O)OCC2CC(n3cc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C33H31N5O3S/c1-21-7-12-27(13-8-21)42(39,40)41-19-22-15-26(16-22)38-18-28(31-32(34)35-20-36-33(31)38)25-10-9-24-11-14-29(37-30(24)17-25)23-5-3-2-4-6-23/h2-7,9-12,14,17-18,20,22,26H,8,13,15-16,19H2,1H3,(H2,34,35,36)
InChIKeyUAEOJOVVUJJAAS-UHFFFAOYSA-N
MW577.71 g/mol
LogP6.82
Rot. Bonds7

About [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate

[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate (PubChem CID 130348754) has the molecular formula C33H31N5O3S and a molecular weight of 577.71 g/mol. Its IUPAC name is [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Name[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate
PubChem CID130348754
Molecular FormulaC33H31N5O3S
Molecular Weight577.71 g/mol
Exact Mass577.21
IUPAC Name[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate
SMILESCC1=CC=C(S(=O)(=O)OCC2CC(n3cc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C33H31N5O3S/c1-21-7-12-27(13-8-21)42(39,40)41-19-22-15-26(16-22)38-18-28(31-32(34)35-20-36-33(31)38)25-10-9-24-11-14-29(37-30(24)17-25)23-5-3-2-4-6-23/h2-7,9-12,14,17-18,20,22,26H,8,13,15-16,19H2,1H3,(H2,34,35,36)
InChIKeyUAEOJOVVUJJAAS-UHFFFAOYSA-N
XLogP6.82
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.82
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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Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate (CID 130348754) is [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate is CC1=CC=C(S(=O)(=O)OCC2CC(n3cc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate?
The InChIKey is UAEOJOVVUJJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3S/c1-21-7-12-27(13-8-21)42(39,40)41-19-22-15-26(16-22)38-18-28(31-32(34)35-20-36-33(31)38)25-10-9-24-11-14-29(37-30(24)17-25)23-5-3-2-4-6-23/h2-7,9-12,14,17-18,20,22,26H,8,13,15-16,19H2,1H3,(H2,34,35,36).
What are the key properties of [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate?
[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate has a molecular weight of 577.71 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 130348754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).