2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C26H35F2N7O3 — CID 165146430

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 165146430) has the molecular formula C26H35F2N7O3 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 165146430
• Molecular Formula: C26H35F2N7O3
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COCc1cc(Nc2nc(N3CCC(F)(F)CC3)nc3cc(OCCCN4CCCC4)c(OC)cc23)n[nH]1
• InChI: InChI=1S/C26H35F2N7O3/c1-36-17-18-14-23(33-32-18)30-24-19-15-21(37-2)22(38-13-5-10-34-8-3-4-9-34)16-20(19)29-25(31-24)35-11-6-26(27,28)7-12-35/h14-16H,3-13,17H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: KVZBGGRMMIVHRE-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 100.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 165146430) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COCc1cc(Nc2nc(N3CCC(F)(F)CC3)nc3cc(OCCCN4CCCC4)c(OC)cc23)n[nH]1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is KVZBGGRMMIVHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N7O3/c1-36-17-18-14-23(33-32-18)30-24-19-15-21(37-2)22(38-13-5-10-34-8-3-4-9-34)16-20(19)29-25(31-24)35-11-6-26(27,28)7-12-35/h14-16H,3-13,17H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 531.61 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 165146430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).