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

C29H28F2N6O3 — CID 146241576

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)ncnc2c1
InChIInChI=1S/C29H28F2N6O3/c1-18-12-19(4-5-23(18)39-20-6-10-37-11-8-32-26(37)15-20)35-28-27-22(33-17-34-28)13-21(38-3)14-24(27)40-25-7-9-36(2)16-29(25,30)31/h4-6,8,10-15,17,25H,7,9,16H2,1-3H3,(H,33,34,35)
InChIKeyYZQDBWXUDUMPDB-UHFFFAOYSA-N
MW546.58 g/mol
LogP5.85
Rot. Bonds7

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

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine (PubChem CID 146241576) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine
PubChem CID146241576
Molecular FormulaC29H28F2N6O3
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)ncnc2c1
InChIInChI=1S/C29H28F2N6O3/c1-18-12-19(4-5-23(18)39-20-6-10-37-11-8-32-26(37)15-20)35-28-27-22(33-17-34-28)13-21(38-3)14-24(27)40-25-7-9-36(2)16-29(25,30)31/h4-6,8,10-15,17,25H,7,9,16H2,1-3H3,(H,33,34,35)
InChIKeyYZQDBWXUDUMPDB-UHFFFAOYSA-N
XLogP5.85
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine (CID 146241576) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)ncnc2c1.
What is the InChIKey of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is YZQDBWXUDUMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-18-12-19(4-5-23(18)39-20-6-10-37-11-8-32-26(37)15-20)35-28-27-22(33-17-34-28)13-21(38-3)14-24(27)40-25-7-9-36(2)16-29(25,30)31/h4-6,8,10-15,17,25H,7,9,16H2,1-3H3,(H,33,34,35).
What are the key properties of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine?
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 546.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 146241576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).