(2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine

C26H26FN7O2 — CID 165120529

IUPAC(2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESC[C@H](CN(C)C)Oc1cc(-c2cnn(C)c2)cc2ncn(O)/c(=N\c3ccc4ncccc4c3F)c12
InChIInChI=1S/C26H26FN7O2/c1-16(13-32(2)3)36-23-11-17(18-12-30-33(4)14-18)10-22-24(23)26(34(35)15-29-22)31-21-8-7-20-19(25(21)27)6-5-9-28-20/h5-12,14-16,35H,13H2,1-4H3/b31-26-/t16-/m1/s1
InChIKeyGJPWYYJSIPHLAC-NHZRGLCPSA-N
MW487.54 g/mol
LogP3.92
Rot. Bonds6

About (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine

(2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 165120529) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID165120529
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name(2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESC[C@H](CN(C)C)Oc1cc(-c2cnn(C)c2)cc2ncn(O)/c(=N\c3ccc4ncccc4c3F)c12
InChIInChI=1S/C26H26FN7O2/c1-16(13-32(2)3)36-23-11-17(18-12-30-33(4)14-18)10-22-24(23)26(34(35)15-29-22)31-21-8-7-20-19(25(21)27)6-5-9-28-20/h5-12,14-16,35H,13H2,1-4H3/b31-26-/t16-/m1/s1
InChIKeyGJPWYYJSIPHLAC-NHZRGLCPSA-N
XLogP3.92
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120422
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558
5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415
6-[[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-5-fluoro-1H-quinolin-2-one
CID 165120383
(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 165120670
2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxycyclobutan-1-ol
CID 165120340
5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120402
5-(3-fluoro-1-methylpiperidin-4-yl)oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 166592246
N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621960
2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol
CID 165120302
N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine (CID 165120529) is (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine is C[C@H](CN(C)C)Oc1cc(-c2cnn(C)c2)cc2ncn(O)/c(=N\c3ccc4ncccc4c3F)c12.
What is the InChIKey of (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is GJPWYYJSIPHLAC-NHZRGLCPSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-16(13-32(2)3)36-23-11-17(18-12-30-33(4)14-18)10-22-24(23)26(34(35)15-29-22)31-21-8-7-20-19(25(21)27)6-5-9-28-20/h5-12,14-16,35H,13H2,1-4H3/b31-26-/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine?
(2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 487.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(5-fluoroquinolin-6-yl)imino-3-hydroxy-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 165120529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).