CID 89198415

C24H27BN6O — CID 89198415

IUPAC—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCc1ccccc1
InChIInChI=1S/C24H27BN6O/c25-21-17-27-23(30-22(21)26-13-7-10-18-8-2-1-3-9-18)28-19-11-6-12-20(16-19)29-24(32)31-14-4-5-15-31/h1-3,6,8-9,11-12,16-17H,4-5,7,10,13-15H2,(H,29,32)(H2,26,27,28,30)
InChIKeyQZCYGRQRTVRCCO-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.69
Rot. Bonds8

About CID 89198415

CID 89198415 (PubChem CID 89198415) has the molecular formula C24H27BN6O and a molecular weight of 426.33 g/mol.

Molecular Properties

Compound NameCID 89198415
PubChem CID89198415
Molecular FormulaC24H27BN6O
Molecular Weight426.33 g/mol
Exact Mass426.23
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCc1ccccc1
InChIInChI=1S/C24H27BN6O/c25-21-17-27-23(30-22(21)26-13-7-10-18-8-2-1-3-9-18)28-19-11-6-12-20(16-19)29-24(32)31-14-4-5-15-31/h1-3,6,8-9,11-12,16-17H,4-5,7,10,13-15H2,(H,29,32)(H2,26,27,28,30)
InChIKeyQZCYGRQRTVRCCO-UHFFFAOYSA-N
XLogP3.69
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
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CID 89198527
CID 89198389
CID 89198389
CID 89198503
CID 89198503
CID 89198480
CID 89198480
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CID 68818603
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CID 91003088
2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 68757613

Frequently Asked Questions

What is the IUPAC name of CID 89198415?
The IUPAC name of CID 89198415 (CID 89198415) is not available.
What is the SMILES notation for CID 89198415?
The canonical SMILES for CID 89198415 is [B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCc1ccccc1.
What is the InChIKey of CID 89198415?
The InChIKey is QZCYGRQRTVRCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN6O/c25-21-17-27-23(30-22(21)26-13-7-10-18-8-2-1-3-9-18)28-19-11-6-12-20(16-19)29-24(32)31-14-4-5-15-31/h1-3,6,8-9,11-12,16-17H,4-5,7,10,13-15H2,(H,29,32)(H2,26,27,28,30).
What are the key properties of CID 89198415?
CID 89198415 has a molecular weight of 426.33 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198415 is sourced from PubChem (CID 89198415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).