CID 89198503

C25H35BN8O3S — CID 89198503

IUPAC—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)C(CCSC)NC(C)=O
InChIInChI=1S/C25H35BN8O3S/c1-17(35)30-21(9-14-38-2)23(36)28-11-6-10-27-22-20(26)16-29-24(33-22)31-18-7-5-8-19(15-18)32-25(37)34-12-3-4-13-34/h5,7-8,15-16,21H,3-4,6,9-14H2,1-2H3,(H,28,36)(H,30,35)(H,32,37)(H2,27,29,31,33)
InChIKeyWGRSCAZZMJCWMM-UHFFFAOYSA-N
MW538.49 g/mol
LogP1.82
Rot. Bonds13

About CID 89198503

CID 89198503 (PubChem CID 89198503) has the molecular formula C25H35BN8O3S and a molecular weight of 538.49 g/mol.

Molecular Properties

Compound NameCID 89198503
PubChem CID89198503
Molecular FormulaC25H35BN8O3S
Molecular Weight538.49 g/mol
Exact Mass538.26
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)C(CCSC)NC(C)=O
InChIInChI=1S/C25H35BN8O3S/c1-17(35)30-21(9-14-38-2)23(36)28-11-6-10-27-22-20(26)16-29-24(33-22)31-18-7-5-8-19(15-18)32-25(37)34-12-3-4-13-34/h5,7-8,15-16,21H,3-4,6,9-14H2,1-2H3,(H,28,36)(H,30,35)(H,32,37)(H2,27,29,31,33)
InChIKeyWGRSCAZZMJCWMM-UHFFFAOYSA-N
XLogP1.82
TPSA140.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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CID 89198479
CID 89198389
CID 89198389
CID 89198415
CID 89198415
CID 89198527
CID 89198527
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CID 122186227
CID 89198480
CID 89198480
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide
CID 10031420
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307

Frequently Asked Questions

What is the IUPAC name of CID 89198503?
The IUPAC name of CID 89198503 (CID 89198503) is not available.
What is the SMILES notation for CID 89198503?
The canonical SMILES for CID 89198503 is [B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)C(CCSC)NC(C)=O.
What is the InChIKey of CID 89198503?
The InChIKey is WGRSCAZZMJCWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN8O3S/c1-17(35)30-21(9-14-38-2)23(36)28-11-6-10-27-22-20(26)16-29-24(33-22)31-18-7-5-8-19(15-18)32-25(37)34-12-3-4-13-34/h5,7-8,15-16,21H,3-4,6,9-14H2,1-2H3,(H,28,36)(H,30,35)(H,32,37)(H2,27,29,31,33).
What are the key properties of CID 89198503?
CID 89198503 has a molecular weight of 538.49 g/mol, XLogP of 1.82, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198503 is sourced from PubChem (CID 89198503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).