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

C30H46F2N6O2 — CID 53315871

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C30H46F2N6O2/c1-22(2)37-15-8-23(9-16-37)33-28-24-20-26(39-3)27(40-19-7-14-36-12-5-4-6-13-36)21-25(24)34-29(35-28)38-17-10-30(31,32)11-18-38/h20-23H,4-19H2,1-3H3,(H,33,34,35)
InChIKeyKPWMXPWIZPTRCU-UHFFFAOYSA-N
MW560.73 g/mol
LogP5.41
Rot. Bonds10

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 53315871) has the molecular formula C30H46F2N6O2 and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID53315871
Molecular FormulaC30H46F2N6O2
Molecular Weight560.73 g/mol
Exact Mass560.37
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C30H46F2N6O2/c1-22(2)37-15-8-23(9-16-37)33-28-24-20-26(39-3)27(40-19-7-14-36-12-5-4-6-13-36)21-25(24)34-29(35-28)38-17-10-30(31,32)11-18-38/h20-23H,4-19H2,1-3H3,(H,33,34,35)
InChIKeyKPWMXPWIZPTRCU-UHFFFAOYSA-N
XLogP5.41
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 53315871) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-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(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is KPWMXPWIZPTRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2N6O2/c1-22(2)37-15-8-23(9-16-37)33-28-24-20-26(39-3)27(40-19-7-14-36-12-5-4-6-13-36)21-25(24)34-29(35-28)38-17-10-30(31,32)11-18-38/h20-23H,4-19H2,1-3H3,(H,33,34,35).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 560.73 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 53315871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).