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

C29H27F2N5O — CID 68884740

IUPACN-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc5c(ccn5Cc5c(F)cccc5F)c4)c23)CC1
InChIInChI=1S/C29H27F2N5O/c1-35-13-11-21(12-14-35)37-27-7-3-6-25-28(27)29(33-18-32-25)34-20-8-9-26-19(16-20)10-15-36(26)17-22-23(30)4-2-5-24(22)31/h2-10,15-16,18,21H,11-14,17H2,1H3,(H,32,33,34)
InChIKeyRECVKICPPJBWQV-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.13
Rot. Bonds6

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

N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68884740) has the molecular formula C29H27F2N5O and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68884740
Molecular FormulaC29H27F2N5O
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC NameN-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc5c(ccn5Cc5c(F)cccc5F)c4)c23)CC1
InChIInChI=1S/C29H27F2N5O/c1-35-13-11-21(12-14-35)37-27-7-3-6-25-28(27)29(33-18-32-25)34-20-8-9-26-19(16-20)10-15-36(26)17-22-23(30)4-2-5-24(22)31/h2-10,15-16,18,21H,11-14,17H2,1H3,(H,32,33,34)
InChIKeyRECVKICPPJBWQV-UHFFFAOYSA-N
XLogP6.13
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68884740) is N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc5c(ccn5Cc5c(F)cccc5F)c4)c23)CC1.
What is the InChIKey of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is RECVKICPPJBWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O/c1-35-13-11-21(12-14-35)37-27-7-3-6-25-28(27)29(33-18-32-25)34-20-8-9-26-19(16-20)10-15-36(26)17-22-23(30)4-2-5-24(22)31/h2-10,15-16,18,21H,11-14,17H2,1H3,(H,32,33,34).
What are the key properties of N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 499.57 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68884740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).