CID 155535101

C26H29BrClN6O2 — CID 155535101

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc(Br)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C26H29BrClN6O2/c1-25(2)13-18(14-26(3,4)34(25)36)30-23(35)16-9-11-17(12-10-16)31-24-29-15-19(27)22(33-24)32-21-8-6-5-7-20(21)28/h5-12,15,18H,13-14H2,1-4H3,(H,30,35)(H2,29,31,32,33)
InChIKeyJZIOOTOUNCFCCO-UHFFFAOYSA-N
MW572.92 g/mol
LogP6.48
Rot. Bonds6

About CID 155535101

CID 155535101 (PubChem CID 155535101) has the molecular formula C26H29BrClN6O2 and a molecular weight of 572.92 g/mol.

Molecular Properties

Compound NameCID 155535101
PubChem CID155535101
Molecular FormulaC26H29BrClN6O2
Molecular Weight572.92 g/mol
Exact Mass571.12
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc(Br)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C26H29BrClN6O2/c1-25(2)13-18(14-26(3,4)34(25)36)30-23(35)16-9-11-17(12-10-16)31-24-29-15-19(27)22(33-24)32-21-8-6-5-7-20(21)28/h5-12,15,18H,13-14H2,1-4H3,(H,30,35)(H2,29,31,32,33)
InChIKeyJZIOOTOUNCFCCO-UHFFFAOYSA-N
XLogP6.48
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 155535101?
The IUPAC name of CID 155535101 (CID 155535101) is not available.
What is the SMILES notation for CID 155535101?
The canonical SMILES for CID 155535101 is CC1(C)CC(NC(=O)c2ccc(Nc3ncc(Br)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155535101?
The InChIKey is JZIOOTOUNCFCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrClN6O2/c1-25(2)13-18(14-26(3,4)34(25)36)30-23(35)16-9-11-17(12-10-16)31-24-29-15-19(27)22(33-24)32-21-8-6-5-7-20(21)28/h5-12,15,18H,13-14H2,1-4H3,(H,30,35)(H2,29,31,32,33).
What are the key properties of CID 155535101?
CID 155535101 has a molecular weight of 572.92 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155535101 is sourced from PubChem (CID 155535101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).