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

C29H46F2N6O2 — CID 155675971

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine
SMILESCOc1cc2c(cc1OCCCN1CCCC1)N(C1CCN(C(C)C)CC1)C(N1CCC(F)(F)CC1)N=C2N
InChIInChI=1S/C29H46F2N6O2/c1-21(2)35-14-7-22(8-15-35)37-24-20-26(39-18-6-13-34-11-4-5-12-34)25(38-3)19-23(24)27(32)33-28(37)36-16-9-29(30,31)10-17-36/h19-22,28H,4-18H2,1-3H3,(H2,32,33)
InChIKeyFQXYJXISLKSISN-UHFFFAOYSA-N
MW548.72 g/mol
LogP3.97
Rot. Bonds9

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine (PubChem CID 155675971) has the molecular formula C29H46F2N6O2 and a molecular weight of 548.72 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine
PubChem CID155675971
Molecular FormulaC29H46F2N6O2
Molecular Weight548.72 g/mol
Exact Mass548.37
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine
SMILESCOc1cc2c(cc1OCCCN1CCCC1)N(C1CCN(C(C)C)CC1)C(N1CCC(F)(F)CC1)N=C2N
InChIInChI=1S/C29H46F2N6O2/c1-21(2)35-14-7-22(8-15-35)37-24-20-26(39-18-6-13-34-11-4-5-12-34)25(38-3)19-23(24)27(32)33-28(37)36-16-9-29(30,31)10-17-36/h19-22,28H,4-18H2,1-3H3,(H2,32,33)
InChIKeyFQXYJXISLKSISN-UHFFFAOYSA-N
XLogP3.97
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine (CID 155675971) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine is COc1cc2c(cc1OCCCN1CCCC1)N(C1CCN(C(C)C)CC1)C(N1CCC(F)(F)CC1)N=C2N.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine?
The InChIKey is FQXYJXISLKSISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F2N6O2/c1-21(2)35-14-7-22(8-15-35)37-24-20-26(39-18-6-13-34-11-4-5-12-34)25(38-3)19-23(24)27(32)33-28(37)36-16-9-29(30,31)10-17-36/h19-22,28H,4-18H2,1-3H3,(H2,32,33).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine has a molecular weight of 548.72 g/mol, XLogP of 3.97, 9 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-1-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinazolin-4-amine is sourced from PubChem (CID 155675971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).