CID 156857237

C28H33B2N5O3 — CID 156857237

IUPAC—
SMILESCC.[B]OCC(CO[B])N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H27B2N5O3.C2H6/c27-34-15-20(16-35-28)32-12-10-19(11-13-32)33-14-23(24-25(29)30-17-31-26(24)33)18-6-8-22(9-7-18)36-21-4-2-1-3-5-21;1-2/h1-9,14,17,19-20H,10-13,15-16H2,(H2,29,30,31);1-2H3
InChIKeyQUWGIHPLFMVPMQ-UHFFFAOYSA-N
MW509.23 g/mol
LogP4.70
Rot. Bonds9

About CID 156857237

CID 156857237 (PubChem CID 156857237) has the molecular formula C28H33B2N5O3 and a molecular weight of 509.23 g/mol.

Molecular Properties

Compound NameCID 156857237
PubChem CID156857237
Molecular FormulaC28H33B2N5O3
Molecular Weight509.23 g/mol
Exact Mass509.28
IUPAC Name—
SMILESCC.[B]OCC(CO[B])N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H27B2N5O3.C2H6/c27-34-15-20(16-35-28)32-12-10-19(11-13-32)33-14-23(24-25(29)30-17-31-26(24)33)18-6-8-22(9-7-18)36-21-4-2-1-3-5-21;1-2/h1-9,14,17,19-20H,10-13,15-16H2,(H2,29,30,31);1-2H3
InChIKeyQUWGIHPLFMVPMQ-UHFFFAOYSA-N
XLogP4.70
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155558571
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
CID 162353914

Frequently Asked Questions

What is the IUPAC name of CID 156857237?
The IUPAC name of CID 156857237 (CID 156857237) is not available.
What is the SMILES notation for CID 156857237?
The canonical SMILES for CID 156857237 is CC.[B]OCC(CO[B])N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of CID 156857237?
The InChIKey is QUWGIHPLFMVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27B2N5O3.C2H6/c27-34-15-20(16-35-28)32-12-10-19(11-13-32)33-14-23(24-25(29)30-17-31-26(24)33)18-6-8-22(9-7-18)36-21-4-2-1-3-5-21;1-2/h1-9,14,17,19-20H,10-13,15-16H2,(H2,29,30,31);1-2H3.
What are the key properties of CID 156857237?
CID 156857237 has a molecular weight of 509.23 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156857237 is sourced from PubChem (CID 156857237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).