(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one

C26H29F2N5O3 — CID 138595831

IUPAC(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
SMILESCCN[C@H](CC(=O)N1CC=C(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H29F2N5O3/c1-4-30-19(15-5-7-17(27)8-6-15)14-21(34)33-11-9-16(10-12-33)26-31-23-18(25(29)32-26)13-20(35-2)24(36-3)22(23)28/h5-9,13,19,30H,4,10-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1
InChIKeyKFKIJSSOFPQBAI-LJQANCHMSA-N
MW497.55 g/mol
LogP3.86
Rot. Bonds8

About (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (PubChem CID 138595831) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
PubChem CID138595831
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
SMILESCCN[C@H](CC(=O)N1CC=C(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H29F2N5O3/c1-4-30-19(15-5-7-17(27)8-6-15)14-21(34)33-11-9-16(10-12-33)26-31-23-18(25(29)32-26)13-20(35-2)24(36-3)22(23)28/h5-9,13,19,30H,4,10-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1
InChIKeyKFKIJSSOFPQBAI-LJQANCHMSA-N
XLogP3.86
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (CID 138595831) is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one is CCN[C@H](CC(=O)N1CC=C(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.
What is the InChIKey of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
The InChIKey is KFKIJSSOFPQBAI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-4-30-19(15-5-7-17(27)8-6-15)14-21(34)33-11-9-16(10-12-33)26-31-23-18(25(29)32-26)13-20(35-2)24(36-3)22(23)28/h5-9,13,19,30H,4,10-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1.
What are the key properties of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one has a molecular weight of 497.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 138595831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).