CID 153358641

C28H28BN7O3 — CID 153358641

IUPAC—
SMILES[B]CCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(C)nc5c4)c4c(N)ncnc43)ccc2C1
InChIInChI=1S/C28H28BN7O3/c1-17-33-22-13-20(4-5-23(22)39-17)26-25-27(30)31-16-32-28(25)36(34-26)14-18-2-3-21-15-35(9-6-19(21)12-18)24(37)7-10-38-11-8-29/h2-5,12-13,16H,6-11,14-15H2,1H3,(H2,30,31,32)
InChIKeyRLPGOHFLOLFLJH-UHFFFAOYSA-N
MW521.39 g/mol
LogP3.45
Rot. Bonds8

About CID 153358641

CID 153358641 (PubChem CID 153358641) has the molecular formula C28H28BN7O3 and a molecular weight of 521.39 g/mol.

Molecular Properties

Compound NameCID 153358641
PubChem CID153358641
Molecular FormulaC28H28BN7O3
Molecular Weight521.39 g/mol
Exact Mass521.23
IUPAC Name—
SMILES[B]CCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(C)nc5c4)c4c(N)ncnc43)ccc2C1
InChIInChI=1S/C28H28BN7O3/c1-17-33-22-13-20(4-5-23(22)39-17)26-25-27(30)31-16-32-28(25)36(34-26)14-18-2-3-21-15-35(9-6-19(21)12-18)24(37)7-10-38-11-8-29/h2-5,12-13,16H,6-11,14-15H2,1H3,(H2,30,31,32)
InChIKeyRLPGOHFLOLFLJH-UHFFFAOYSA-N
XLogP3.45
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one
CID 162473714
[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone
CID 164793399
1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 164793385
5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane
CID 178091085
5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one
CID 166008386
3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 165406264
N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 166824656
1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 157346664
6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146223866
N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 153358629
1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one
CID 153276529
tert-butyl 6-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165406288

Frequently Asked Questions

What is the IUPAC name of CID 153358641?
The IUPAC name of CID 153358641 (CID 153358641) is not available.
What is the SMILES notation for CID 153358641?
The canonical SMILES for CID 153358641 is [B]CCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(C)nc5c4)c4c(N)ncnc43)ccc2C1.
What is the InChIKey of CID 153358641?
The InChIKey is RLPGOHFLOLFLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BN7O3/c1-17-33-22-13-20(4-5-23(22)39-17)26-25-27(30)31-16-32-28(25)36(34-26)14-18-2-3-21-15-35(9-6-19(21)12-18)24(37)7-10-38-11-8-29/h2-5,12-13,16H,6-11,14-15H2,1H3,(H2,30,31,32).
What are the key properties of CID 153358641?
CID 153358641 has a molecular weight of 521.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153358641 is sourced from PubChem (CID 153358641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).