CID 172574534

C28H27B4N7O4 — CID 172574534

IUPAC—
SMILES[B]C([B])([B])N(Cc1cc(-c2cc3nc(-n4ccc(-c5cccc(C)c5)n4)cc(N4CCOCC4)c3o2)nn1C)C([B])(O)O
InChIInChI=1S/C28H27B4N7O4/c1-17-4-3-5-18(12-17)20-6-7-38(35-20)25-15-23(37-8-10-42-11-9-37)26-22(33-25)14-24(43-26)21-13-19(36(2)34-21)16-39(27(29,30)31)28(32,40)41/h3-7,12-15,40-41H,8-11,16H2,1-2H3
InChIKeyZXCSLCBKXATRDG-UHFFFAOYSA-N
MW568.82 g/mol
LogP0.91
Rot. Bonds8

About CID 172574534

CID 172574534 (PubChem CID 172574534) has the molecular formula C28H27B4N7O4 and a molecular weight of 568.82 g/mol.

Molecular Properties

Compound NameCID 172574534
PubChem CID172574534
Molecular FormulaC28H27B4N7O4
Molecular Weight568.82 g/mol
Exact Mass569.25
IUPAC Name—
SMILES[B]C([B])([B])N(Cc1cc(-c2cc3nc(-n4ccc(-c5cccc(C)c5)n4)cc(N4CCOCC4)c3o2)nn1C)C([B])(O)O
InChIInChI=1S/C28H27B4N7O4/c1-17-4-3-5-18(12-17)20-6-7-38(35-20)25-15-23(37-8-10-42-11-9-37)26-22(33-25)14-24(43-26)21-13-19(36(2)34-21)16-39(27(29,30)31)28(32,40)41/h3-7,12-15,40-41H,8-11,16H2,1-2H3
InChIKeyZXCSLCBKXATRDG-UHFFFAOYSA-N
XLogP0.91
TPSA117.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 172574566
CID 172574566
3-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl]cyclopent-2-en-1-one
CID 166156101
2-[(E)-3,4-dimethoxybut-1-enyl]-5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine
CID 166156041
2-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propane-1,2-diol
CID 170269025
7-morpholin-4-yl-5-(3-phenylpyrazol-1-yl)furo[3,2-b]pyridine-2-carboxylic acid
CID 166156177
4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 172568284
4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-propyl-5H-cyclopenta[b]pyridin-4-yl]morpholine
CID 167250067
4-[2-(chloromethyl)-5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 169032485
N,N-dimethyl-1-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperidin-4-amine
CID 169032630
2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-6-pyridin-3-ylfuro[3,2-d]pyrimidine
CID 166164628
5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine
CID 172574527
4-[4-[3-(3-methylphenyl)pyrazol-1-yl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-6-yl]morpholine
CID 172568696

Frequently Asked Questions

What is the IUPAC name of CID 172574534?
The IUPAC name of CID 172574534 (CID 172574534) is not available.
What is the SMILES notation for CID 172574534?
The canonical SMILES for CID 172574534 is [B]C([B])([B])N(Cc1cc(-c2cc3nc(-n4ccc(-c5cccc(C)c5)n4)cc(N4CCOCC4)c3o2)nn1C)C([B])(O)O.
What is the InChIKey of CID 172574534?
The InChIKey is ZXCSLCBKXATRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27B4N7O4/c1-17-4-3-5-18(12-17)20-6-7-38(35-20)25-15-23(37-8-10-42-11-9-37)26-22(33-25)14-24(43-26)21-13-19(36(2)34-21)16-39(27(29,30)31)28(32,40)41/h3-7,12-15,40-41H,8-11,16H2,1-2H3.
What are the key properties of CID 172574534?
CID 172574534 has a molecular weight of 568.82 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172574534 is sourced from PubChem (CID 172574534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).