CID 174037068

C25H25B3N10O4 — CID 174037068

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(Nc2ccc(C)nn2)cc1Nc1cccc(-c2nc(CN3CCOCC3)no2)c1OC
InChIInChI=1S/C25H25B3N10O4/c1-14-6-7-18(34-33-14)30-19-12-17(21(36-35-19)23(39)32-25(26,27)28)29-16-5-3-4-15(22(16)40-2)24-31-20(37-42-24)13-38-8-10-41-11-9-38/h3-7,12H,8-11,13H2,1-2H3,(H,32,39)(H2,29,30,34,35)
InChIKeyRPGVMJLIBGYRFX-UHFFFAOYSA-N
MW561.98 g/mol
LogP0.80
Rot. Bonds10

About CID 174037068

CID 174037068 (PubChem CID 174037068) has the molecular formula C25H25B3N10O4 and a molecular weight of 561.98 g/mol.

Molecular Properties

Compound NameCID 174037068
PubChem CID174037068
Molecular FormulaC25H25B3N10O4
Molecular Weight561.98 g/mol
Exact Mass562.23
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(Nc2ccc(C)nn2)cc1Nc1cccc(-c2nc(CN3CCOCC3)no2)c1OC
InChIInChI=1S/C25H25B3N10O4/c1-14-6-7-18(34-33-14)30-19-12-17(21(36-35-19)23(39)32-25(26,27)28)29-16-5-3-4-15(22(16)40-2)24-31-20(37-42-24)13-38-8-10-41-11-9-38/h3-7,12H,8-11,13H2,1-2H3,(H,32,39)(H2,29,30,34,35)
InChIKeyRPGVMJLIBGYRFX-UHFFFAOYSA-N
XLogP0.80
TPSA165.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.98
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 174036964
CID 174036964
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
CID 174036876
CID 174036876
CID 174037185
CID 174037185
CID 174037160
CID 174037160
6-(cyclopropanecarbonylamino)-4-[3-[3-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585086
4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584945
CID 174036867
CID 174036867
4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584907
CID 174037209
CID 174037209
CID 174036894
CID 174036894
CID 174037330
CID 174037330

Frequently Asked Questions

What is the IUPAC name of CID 174037068?
The IUPAC name of CID 174037068 (CID 174037068) is not available.
What is the SMILES notation for CID 174037068?
The canonical SMILES for CID 174037068 is [B]C([B])([B])NC(=O)c1nnc(Nc2ccc(C)nn2)cc1Nc1cccc(-c2nc(CN3CCOCC3)no2)c1OC.
What is the InChIKey of CID 174037068?
The InChIKey is RPGVMJLIBGYRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25B3N10O4/c1-14-6-7-18(34-33-14)30-19-12-17(21(36-35-19)23(39)32-25(26,27)28)29-16-5-3-4-15(22(16)40-2)24-31-20(37-42-24)13-38-8-10-41-11-9-38/h3-7,12H,8-11,13H2,1-2H3,(H,32,39)(H2,29,30,34,35).
What are the key properties of CID 174037068?
CID 174037068 has a molecular weight of 561.98 g/mol, XLogP of 0.80, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037068 is sourced from PubChem (CID 174037068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).