4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol

C22H22BrN5O2 — CID 122513542

IUPAC4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol
SMILESCc1nc2c(Br)cc(Nc3ncc4cccc(OC5CCC(O)CC5)c4n3)cc2[nH]1
InChIInChI=1S/C22H22BrN5O2/c1-12-25-18-10-14(9-17(23)21(18)26-12)27-22-24-11-13-3-2-4-19(20(13)28-22)30-16-7-5-15(29)6-8-16/h2-4,9-11,15-16,29H,5-8H2,1H3,(H,25,26)(H,24,27,28)
InChIKeyNDGFIUMDUYOZMI-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.00
Rot. Bonds4

About 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol

4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol (PubChem CID 122513542) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol
PubChem CID122513542
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol
SMILESCc1nc2c(Br)cc(Nc3ncc4cccc(OC5CCC(O)CC5)c4n3)cc2[nH]1
InChIInChI=1S/C22H22BrN5O2/c1-12-25-18-10-14(9-17(23)21(18)26-12)27-22-24-11-13-3-2-4-19(20(13)28-22)30-16-7-5-15(29)6-8-16/h2-4,9-11,15-16,29H,5-8H2,1H3,(H,25,26)(H,24,27,28)
InChIKeyNDGFIUMDUYOZMI-UHFFFAOYSA-N
XLogP5.00
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol?
The IUPAC name of 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol (CID 122513542) is 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol?
The canonical SMILES for 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol is Cc1nc2c(Br)cc(Nc3ncc4cccc(OC5CCC(O)CC5)c4n3)cc2[nH]1.
What is the InChIKey of 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol?
The InChIKey is NDGFIUMDUYOZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-12-25-18-10-14(9-17(23)21(18)26-12)27-22-24-11-13-3-2-4-19(20(13)28-22)30-16-7-5-15(29)6-8-16/h2-4,9-11,15-16,29H,5-8H2,1H3,(H,25,26)(H,24,27,28).
What are the key properties of 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol?
4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol has a molecular weight of 468.36 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 122513542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).