4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine

C22H23ClFN5O — CID 126689897

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
SMILESCN1CC2C(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3N)[C@H]2C1
InChIInChI=1S/C22H23ClFN5O/c1-29-9-15-13(16(15)10-29)4-5-30-21-8-20-14(7-19(21)25)22(27-11-26-20)28-12-2-3-18(24)17(23)6-12/h2-3,6-8,11,13,15-16H,4-5,9-10,25H2,1H3,(H,26,27,28)/t13?,15-,16?/m1/s1
InChIKeyYVAPTVDVSHUDFF-OGVSOVDVSA-N
MW427.91 g/mol
LogP4.32
Rot. Bonds6

About 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine (PubChem CID 126689897) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
PubChem CID126689897
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
SMILESCN1CC2C(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3N)[C@H]2C1
InChIInChI=1S/C22H23ClFN5O/c1-29-9-15-13(16(15)10-29)4-5-30-21-8-20-14(7-19(21)25)22(27-11-26-20)28-12-2-3-18(24)17(23)6-12/h2-3,6-8,11,13,15-16H,4-5,9-10,25H2,1H3,(H,26,27,28)/t13?,15-,16?/m1/s1
InChIKeyYVAPTVDVSHUDFF-OGVSOVDVSA-N
XLogP4.32
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide
CID 123454587
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 11168250
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine?
The IUPAC name of 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) is 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine is CN1CC2C(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3N)[C@H]2C1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine?
The InChIKey is YVAPTVDVSHUDFF-OGVSOVDVSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-29-9-15-13(16(15)10-29)4-5-30-21-8-20-14(7-19(21)25)22(27-11-26-20)28-12-2-3-18(24)17(23)6-12/h2-3,6-8,11,13,15-16H,4-5,9-10,25H2,1H3,(H,26,27,28)/t13?,15-,16?/m1/s1.
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine has a molecular weight of 427.91 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine is sourced from PubChem (CID 126689897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).