2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine

C20H21ClFN5O2 — CID 122422251

IUPAC2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
SMILESCOCCOc1cc2nc(C3CNC3)nc(Nc3ccc(F)c(Cl)c3)c2cc1N
InChIInChI=1S/C20H21ClFN5O2/c1-28-4-5-29-18-8-17-13(7-16(18)23)20(27-19(26-17)11-9-24-10-11)25-12-2-3-15(22)14(21)6-12/h2-3,6-8,11,24H,4-5,9-10,23H2,1H3,(H,25,26,27)
InChIKeyRNDOPGFYCHEYCE-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.46
Rot. Bonds7

About 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine

2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine (PubChem CID 122422251) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine.

Molecular Properties

Compound Name2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
PubChem CID122422251
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
SMILESCOCCOc1cc2nc(C3CNC3)nc(Nc3ccc(F)c(Cl)c3)c2cc1N
InChIInChI=1S/C20H21ClFN5O2/c1-28-4-5-29-18-8-17-13(7-16(18)23)20(27-19(26-17)11-9-24-10-11)25-12-2-3-15(22)14(21)6-12/h2-3,6-8,11,24H,4-5,9-10,23H2,1H3,(H,25,26,27)
InChIKeyRNDOPGFYCHEYCE-UHFFFAOYSA-N
XLogP3.46
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
CID 126689897
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one;(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 160724845
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
CID 141004590
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine?
The IUPAC name of 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine (CID 122422251) is 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine.
What is the SMILES notation for 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine?
The canonical SMILES for 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine is COCCOc1cc2nc(C3CNC3)nc(Nc3ccc(F)c(Cl)c3)c2cc1N.
What is the InChIKey of 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine?
The InChIKey is RNDOPGFYCHEYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-28-4-5-29-18-8-17-13(7-16(18)23)20(27-19(26-17)11-9-24-10-11)25-12-2-3-15(22)14(21)6-12/h2-3,6-8,11,24H,4-5,9-10,23H2,1H3,(H,25,26,27).
What are the key properties of 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine?
2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine has a molecular weight of 417.87 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine is sourced from PubChem (CID 122422251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).