4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid

C26H29FN4O3 — CID 160544000

IUPAC4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C)c3F)c2cc1C1=CCC(C(=O)O)CC1
InChIInChI=1S/C26H29FN4O3/c1-13-9-18(28)10-19(24(13)27)14(2)29-25-21-11-20(16-5-7-17(8-6-16)26(32)33)23(34-4)12-22(21)30-15(3)31-25/h5,9-12,14,17H,6-8,28H2,1-4H3,(H,32,33)(H,29,30,31)/t14-,17?/m1/s1
InChIKeyQXEGGIIEEQEQRK-XPCCGILXSA-N
MW464.54 g/mol
LogP5.42
Rot. Bonds6

About 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid

4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 160544000) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID160544000
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C)c3F)c2cc1C1=CCC(C(=O)O)CC1
InChIInChI=1S/C26H29FN4O3/c1-13-9-18(28)10-19(24(13)27)14(2)29-25-21-11-20(16-5-7-17(8-6-16)26(32)33)23(34-4)12-22(21)30-15(3)31-25/h5,9-12,14,17H,6-8,28H2,1-4H3,(H,32,33)(H,29,30,31)/t14-,17?/m1/s1
InChIKeyQXEGGIIEEQEQRK-XPCCGILXSA-N
XLogP5.42
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid (CID 160544000) is 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C)c3F)c2cc1C1=CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QXEGGIIEEQEQRK-XPCCGILXSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-13-9-18(28)10-19(24(13)27)14(2)29-25-21-11-20(16-5-7-17(8-6-16)26(32)33)23(34-4)12-22(21)30-15(3)31-25/h5,9-12,14,17H,6-8,28H2,1-4H3,(H,32,33)(H,29,30,31)/t14-,17?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 160544000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).