N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C30H30FN5O2 — CID 68885807

IUPACN-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc4c(ccn4Cc4ccccc4F)c3)ncnc2c1
InChIInChI=1S/C30H30FN5O2/c1-35-12-10-23(11-13-35)38-28-17-24(37-2)16-26-29(28)30(33-19-32-26)34-22-7-8-27-20(15-22)9-14-36(27)18-21-5-3-4-6-25(21)31/h3-9,14-17,19,23H,10-13,18H2,1-2H3,(H,32,33,34)
InChIKeyBTXPGTQGSXUJHB-UHFFFAOYSA-N
MW511.60 g/mol
LogP6.00
Rot. Bonds7

About N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68885807) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68885807
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC NameN-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc4c(ccn4Cc4ccccc4F)c3)ncnc2c1
InChIInChI=1S/C30H30FN5O2/c1-35-12-10-23(11-13-35)38-28-17-24(37-2)16-26-29(28)30(33-19-32-26)34-22-7-8-27-20(15-22)9-14-36(27)18-21-5-3-4-6-25(21)31/h3-9,14-17,19,23H,10-13,18H2,1-2H3,(H,32,33,34)
InChIKeyBTXPGTQGSXUJHB-UHFFFAOYSA-N
XLogP6.00
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68885807) is N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2)c2c(Nc3ccc4c(ccn4Cc4ccccc4F)c3)ncnc2c1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is BTXPGTQGSXUJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-35-12-10-23(11-13-35)38-28-17-24(37-2)16-26-29(28)30(33-19-32-26)34-22-7-8-27-20(15-22)9-14-36(27)18-21-5-3-4-6-25(21)31/h3-9,14-17,19,23H,10-13,18H2,1-2H3,(H,32,33,34).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 511.60 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68885807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).