3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

C26H32FN5O3 — CID 69076905

IUPAC3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2CC([C@H](N)COc3ccccc3)C(C)(C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C26H32FN5O3/c1-15-22-18(24(33)32(29)25(34)31(22)16-9-10-16)11-20(27)23(15)30-12-19(26(2,3)14-30)21(28)13-35-17-7-5-4-6-8-17/h4-8,11,16,19,21H,9-10,12-14,28-29H2,1-3H3/t19?,21-/m1/s1
InChIKeyXTGWCIGUYCKYEE-VGAJERRHSA-N
MW481.57 g/mol
LogP2.53
Rot. Bonds6

About 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 69076905) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID69076905
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2CC([C@H](N)COc3ccccc3)C(C)(C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C26H32FN5O3/c1-15-22-18(24(33)32(29)25(34)31(22)16-9-10-16)11-20(27)23(15)30-12-19(26(2,3)14-30)21(28)13-35-17-7-5-4-6-8-17/h4-8,11,16,19,21H,9-10,12-14,28-29H2,1-3H3/t19?,21-/m1/s1
InChIKeyXTGWCIGUYCKYEE-VGAJERRHSA-N
XLogP2.53
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione with MolForge

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Related Compounds

3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69075492
3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69075195
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69073160
3-amino-7-[(3S)-3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 91486300
3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 67013818
3-amino-7-[(3R)-3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 69071560
3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 69071566
3-amino-7-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10155370
3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10024124
3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 67014144
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
CID 69091782
1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidine-3-carboxylic acid
CID 10140407

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (CID 69076905) is 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is Cc1c(N2CC([C@H](N)COc3ccccc3)C(C)(C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is XTGWCIGUYCKYEE-VGAJERRHSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-15-22-18(24(33)32(29)25(34)31(22)16-9-10-16)11-20(27)23(15)30-12-19(26(2,3)14-30)21(28)13-35-17-7-5-4-6-8-17/h4-8,11,16,19,21H,9-10,12-14,28-29H2,1-3H3/t19?,21-/m1/s1.
What are the key properties of 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 481.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 69076905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).