2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C31H49N5O2 — CID 53315875

IUPAC2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)32-31-26-21-28(37-3)29(38-20-10-17-35-15-8-5-9-16-35)22-27(26)33-30(34-31)24-11-6-4-7-12-24/h21-25H,4-20H2,1-3H3,(H,32,33,34)
InChIKeyBEVLYTXQQMBLNS-UHFFFAOYSA-N
MW523.77 g/mol
LogP6.23
Rot. Bonds10

About 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 53315875) has the molecular formula C31H49N5O2 and a molecular weight of 523.77 g/mol. Its IUPAC name is 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID53315875
Molecular FormulaC31H49N5O2
Molecular Weight523.77 g/mol
Exact Mass523.39
IUPAC Name2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)32-31-26-21-28(37-3)29(38-20-10-17-35-15-8-5-9-16-35)22-27(26)33-30(34-31)24-11-6-4-7-12-24/h21-25H,4-20H2,1-3H3,(H,32,33,34)
InChIKeyBEVLYTXQQMBLNS-UHFFFAOYSA-N
XLogP6.23
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 53315875) is 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is BEVLYTXQQMBLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)32-31-26-21-28(37-3)29(38-20-10-17-35-15-8-5-9-16-35)22-27(26)33-30(34-31)24-11-6-4-7-12-24/h21-25H,4-20H2,1-3H3,(H,32,33,34).
What are the key properties of 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 523.77 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 53315875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).