N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C30H29F2N5O2 — CID 68888646

IUPACN-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc4c(ccn4Cc4c(F)cccc4F)c3)ncnc2c1
InChIInChI=1S/C30H29F2N5O2/c1-36-11-9-21(10-12-36)39-28-16-22(38-2)15-26-29(28)30(34-18-33-26)35-20-6-7-27-19(14-20)8-13-37(27)17-23-24(31)4-3-5-25(23)32/h3-8,13-16,18,21H,9-12,17H2,1-2H3,(H,33,34,35)
InChIKeyZMPILUOOXGIXRV-UHFFFAOYSA-N
MW529.59 g/mol
LogP6.14
Rot. Bonds7

About N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68888646) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68888646
Molecular FormulaC30H29F2N5O2
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC NameN-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc4c(ccn4Cc4c(F)cccc4F)c3)ncnc2c1
InChIInChI=1S/C30H29F2N5O2/c1-36-11-9-21(10-12-36)39-28-16-22(38-2)15-26-29(28)30(34-18-33-26)35-20-6-7-27-19(14-20)8-13-37(27)17-23-24(31)4-3-5-25(23)32/h3-8,13-16,18,21H,9-12,17H2,1-2H3,(H,33,34,35)
InChIKeyZMPILUOOXGIXRV-UHFFFAOYSA-N
XLogP6.14
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68888646) is N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2)c2c(Nc3ccc4c(ccn4Cc4c(F)cccc4F)c3)ncnc2c1.
What is the InChIKey of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is ZMPILUOOXGIXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-36-11-9-21(10-12-36)39-28-16-22(38-2)15-26-29(28)30(34-18-33-26)35-20-6-7-27-19(14-20)8-13-37(27)17-23-24(31)4-3-5-25(23)32/h3-8,13-16,18,21H,9-12,17H2,1-2H3,(H,33,34,35).
What are the key properties of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 529.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68888646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).