2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol

C21H30IN5O2 — CID 162761789

IUPAC2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol
SMILESCOc1cc2c(NC3CCN(CCO)CC3)nc(N3CCCCC3)nc2cc1I
InChIInChI=1S/C21H30IN5O2/c1-29-19-13-16-18(14-17(19)22)24-21(27-7-3-2-4-8-27)25-20(16)23-15-5-9-26(10-6-15)11-12-28/h13-15,28H,2-12H2,1H3,(H,23,24,25)
InChIKeySKEROEMUPGROJN-UHFFFAOYSA-N
MW511.41 g/mol
LogP3.10
Rot. Bonds6

About 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol

2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol (PubChem CID 162761789) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol
PubChem CID162761789
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC Name2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol
SMILESCOc1cc2c(NC3CCN(CCO)CC3)nc(N3CCCCC3)nc2cc1I
InChIInChI=1S/C21H30IN5O2/c1-29-19-13-16-18(14-17(19)22)24-21(27-7-3-2-4-8-27)25-20(16)23-15-5-9-26(10-6-15)11-12-28/h13-15,28H,2-12H2,1H3,(H,23,24,25)
InChIKeySKEROEMUPGROJN-UHFFFAOYSA-N
XLogP3.10
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol (CID 162761789) is 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol is COc1cc2c(NC3CCN(CCO)CC3)nc(N3CCCCC3)nc2cc1I.
What is the InChIKey of 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol?
The InChIKey is SKEROEMUPGROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30IN5O2/c1-29-19-13-16-18(14-17(19)22)24-21(27-7-3-2-4-8-27)25-20(16)23-15-5-9-26(10-6-15)11-12-28/h13-15,28H,2-12H2,1H3,(H,23,24,25).
What are the key properties of 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol?
2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol has a molecular weight of 511.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-iodo-6-methoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 162761789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).