N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C29H28FN5O — CID 10227729

IUPACN-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5F)c4)c23)CC1
InChIInChI=1S/C29H28FN5O/c1-34-14-12-23(13-15-34)36-27-8-4-7-25-28(27)29(32-19-31-25)33-22-9-10-26-20(17-22)11-16-35(26)18-21-5-2-3-6-24(21)30/h2-11,16-17,19,23H,12-15,18H2,1H3,(H,31,32,33)
InChIKeyQCDFTBHCRSIZPQ-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.99
Rot. Bonds6

About N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 10227729) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID10227729
Molecular FormulaC29H28FN5O
Molecular Weight481.58 g/mol
Exact Mass481.23
IUPAC NameN-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5F)c4)c23)CC1
InChIInChI=1S/C29H28FN5O/c1-34-14-12-23(13-15-34)36-27-8-4-7-25-28(27)29(32-19-31-25)33-22-9-10-26-20(17-22)11-16-35(26)18-21-5-2-3-6-24(21)30/h2-11,16-17,19,23H,12-15,18H2,1H3,(H,31,32,33)
InChIKeyQCDFTBHCRSIZPQ-UHFFFAOYSA-N
XLogP5.99
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 10227729) is N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5F)c4)c23)CC1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is QCDFTBHCRSIZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O/c1-34-14-12-23(13-15-34)36-27-8-4-7-25-28(27)29(32-19-31-25)33-22-9-10-26-20(17-22)11-16-35(26)18-21-5-2-3-6-24(21)30/h2-11,16-17,19,23H,12-15,18H2,1H3,(H,31,32,33).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 481.58 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 10227729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).