5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine

C29H28F2N6O2 — CID 146241627

IUPAC5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CCC4(F)F)c23)ccc1Oc1ccn2ccnc2c1
InChIInChI=1S/C29H28F2N6O2/c1-19-16-20(6-7-23(19)38-21-8-13-37-15-11-32-26(37)17-21)35-28-27-22(33-18-34-28)4-3-5-24(27)39-25-9-12-36(2)14-10-29(25,30)31/h3-8,11,13,15-18,25H,9-10,12,14H2,1-2H3,(H,33,34,35)
InChIKeyXXPUXVSLXRNZFH-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.23
Rot. Bonds6

About 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine

5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine (PubChem CID 146241627) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
PubChem CID146241627
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CCC4(F)F)c23)ccc1Oc1ccn2ccnc2c1
InChIInChI=1S/C29H28F2N6O2/c1-19-16-20(6-7-23(19)38-21-8-13-37-15-11-32-26(37)17-21)35-28-27-22(33-18-34-28)4-3-5-24(27)39-25-9-12-36(2)14-10-29(25,30)31/h3-8,11,13,15-18,25H,9-10,12,14H2,1-2H3,(H,33,34,35)
InChIKeyXXPUXVSLXRNZFH-UHFFFAOYSA-N
XLogP6.23
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The IUPAC name of 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine (CID 146241627) is 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The canonical SMILES for 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CCC4(F)F)c23)ccc1Oc1ccn2ccnc2c1.
What is the InChIKey of 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The InChIKey is XXPUXVSLXRNZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-19-16-20(6-7-23(19)38-21-8-13-37-15-11-32-26(37)17-21)35-28-27-22(33-18-34-28)4-3-5-24(27)39-25-9-12-36(2)14-10-29(25,30)31/h3-8,11,13,15-18,25H,9-10,12,14H2,1-2H3,(H,33,34,35).
What are the key properties of 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine has a molecular weight of 530.58 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 146241627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).