6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C31H46N6O — CID 162761687

IUPAC6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCN1CCCCC1
InChIInChI=1S/C31H46N6O/c1-24(2)36-20-13-26(14-21-36)32-30-27-23-29(38-3)25(12-6-11-17-35-15-7-4-8-16-35)22-28(27)33-31(34-30)37-18-9-5-10-19-37/h22-24,26H,4-5,7-11,13-21H2,1-3H3,(H,32,33,34)
InChIKeyRHZZBVINFHBNIK-UHFFFAOYSA-N
MW518.75 g/mol
LogP5.14
Rot. Bonds7

About 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 162761687) has the molecular formula C31H46N6O and a molecular weight of 518.75 g/mol. Its IUPAC name is 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID162761687
Molecular FormulaC31H46N6O
Molecular Weight518.75 g/mol
Exact Mass518.37
IUPAC Name6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCN1CCCCC1
InChIInChI=1S/C31H46N6O/c1-24(2)36-20-13-26(14-21-36)32-30-27-23-29(38-3)25(12-6-11-17-35-15-7-4-8-16-35)22-28(27)33-31(34-30)37-18-9-5-10-19-37/h22-24,26H,4-5,7-11,13-21H2,1-3H3,(H,32,33,34)
InChIKeyRHZZBVINFHBNIK-UHFFFAOYSA-N
XLogP5.14
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 162761687) is 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCN1CCCCC1.
What is the InChIKey of 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is RHZZBVINFHBNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O/c1-24(2)36-20-13-26(14-21-36)32-30-27-23-29(38-3)25(12-6-11-17-35-15-7-4-8-16-35)22-28(27)33-31(34-30)37-18-9-5-10-19-37/h22-24,26H,4-5,7-11,13-21H2,1-3H3,(H,32,33,34).
What are the key properties of 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 518.75 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 162761687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).