[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol

C23H25ClF2N4O4 — CID 167056614

IUPAC[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3c(Cl)ccc(OCO)c3C)ncnc2c1
InChIInChI=1S/C23H25ClF2N4O4/c1-13-17(33-12-31)5-4-15(24)21(13)29-22-20-16(27-11-28-22)8-14(32-3)9-18(20)34-19-6-7-30(2)10-23(19,25)26/h4-5,8-9,11,19,31H,6-7,10,12H2,1-3H3,(H,27,28,29)
InChIKeyAYDGKSJCYHZKRD-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.39
Rot. Bonds7

About [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol

[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol (PubChem CID 167056614) has the molecular formula C23H25ClF2N4O4 and a molecular weight of 494.93 g/mol. Its IUPAC name is [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol.

Molecular Properties

Compound Name[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol
PubChem CID167056614
Molecular FormulaC23H25ClF2N4O4
Molecular Weight494.93 g/mol
Exact Mass494.15
IUPAC Name[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3c(Cl)ccc(OCO)c3C)ncnc2c1
InChIInChI=1S/C23H25ClF2N4O4/c1-13-17(33-12-31)5-4-15(24)21(13)29-22-20-16(27-11-28-22)8-14(32-3)9-18(20)34-19-6-7-30(2)10-23(19,25)26/h4-5,8-9,11,19,31H,6-7,10,12H2,1-3H3,(H,27,28,29)
InChIKeyAYDGKSJCYHZKRD-UHFFFAOYSA-N
XLogP4.39
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
CID 146181446
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 155767972
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
CID 159238838
4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
CID 155767973
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-fluoro-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 155482989
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 166739542
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
4-chloro-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-6-propan-2-yloxyquinazoline
CID 146510078

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol?
The IUPAC name of [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol (CID 167056614) is [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol.
What is the SMILES notation for [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol?
The canonical SMILES for [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol is COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3c(Cl)ccc(OCO)c3C)ncnc2c1.
What is the InChIKey of [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol?
The InChIKey is AYDGKSJCYHZKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O4/c1-13-17(33-12-31)5-4-15(24)21(13)29-22-20-16(27-11-28-22)8-14(32-3)9-18(20)34-19-6-7-30(2)10-23(19,25)26/h4-5,8-9,11,19,31H,6-7,10,12H2,1-3H3,(H,27,28,29).
What are the key properties of [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol?
[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol has a molecular weight of 494.93 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol is sourced from PubChem (CID 167056614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).