N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine

C22H22ClF3N4O3 — CID 146171744

IUPACN-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine
SMILESCOc1cc(O[C@@H]2CCN(C)CC2(F)F)c2c(Nc3cc(OC)c(Cl)cc3F)ncnc2c1
InChIInChI=1S/C22H22ClF3N4O3/c1-30-5-4-19(22(25,26)10-30)33-18-7-12(31-2)6-16-20(18)21(28-11-27-16)29-15-9-17(32-3)13(23)8-14(15)24/h6-9,11,19H,4-5,10H2,1-3H3,(H,27,28,29)/t19-/m1/s1
InChIKeyXSEBMRMNZBBYDX-LJQANCHMSA-N
MW482.89 g/mol
LogP4.90
Rot. Bonds6

About N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine

N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine (PubChem CID 146171744) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine
PubChem CID146171744
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC NameN-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine
SMILESCOc1cc(O[C@@H]2CCN(C)CC2(F)F)c2c(Nc3cc(OC)c(Cl)cc3F)ncnc2c1
InChIInChI=1S/C22H22ClF3N4O3/c1-30-5-4-19(22(25,26)10-30)33-18-7-12(31-2)6-16-20(18)21(28-11-27-16)29-15-9-17(32-3)13(23)8-14(15)24/h6-9,11,19H,4-5,10H2,1-3H3,(H,27,28,29)/t19-/m1/s1
InChIKeyXSEBMRMNZBBYDX-LJQANCHMSA-N
XLogP4.90
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine (CID 146171744) is N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine is COc1cc(O[C@@H]2CCN(C)CC2(F)F)c2c(Nc3cc(OC)c(Cl)cc3F)ncnc2c1.
What is the InChIKey of N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine?
The InChIKey is XSEBMRMNZBBYDX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-30-5-4-19(22(25,26)10-30)33-18-7-12(31-2)6-16-20(18)21(28-11-27-16)29-15-9-17(32-3)13(23)8-14(15)24/h6-9,11,19H,4-5,10H2,1-3H3,(H,27,28,29)/t19-/m1/s1.
What are the key properties of N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine?
N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine has a molecular weight of 482.89 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluoro-5-methoxyphenyl)-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 146171744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).