4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile

C26H30FN7O3 — CID 118046356

IUPAC4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile
SMILESCCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C26H30FN7O3/c1-4-30-19(17-7-5-16(15-28)6-8-17)14-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)13-20(36-2)24(37-3)22(23)27/h5-8,13,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1
InChIKeyFQQPKJKIBNLDSF-LJQANCHMSA-N
MW507.57 g/mol
LogP2.63
Rot. Bonds8

About 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile

4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile (PubChem CID 118046356) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile
PubChem CID118046356
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile
SMILESCCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C26H30FN7O3/c1-4-30-19(17-7-5-16(15-28)6-8-17)14-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)13-20(36-2)24(37-3)22(23)27/h5-8,13,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1
InChIKeyFQQPKJKIBNLDSF-LJQANCHMSA-N
XLogP2.63
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile (CID 118046356) is 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile is CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile?
The InChIKey is FQQPKJKIBNLDSF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-4-30-19(17-7-5-16(15-28)6-8-17)14-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)13-20(36-2)24(37-3)22(23)27/h5-8,13,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1.
What are the key properties of 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile?
4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile has a molecular weight of 507.57 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(ethylamino)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 118046356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).