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

C25H30FN5O3 — CID 69070949

IUPAC3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C25H30FN5O3/c1-14-11-29(12-19(14)21(27)13-34-17-6-4-3-5-7-17)23-15(2)22-18(10-20(23)26)24(32)31(28)25(33)30(22)16-8-9-16/h3-7,10,14,16,19,21H,8-9,11-13,27-28H2,1-2H3/t14-,19+,21+/m1/s1
InChIKeyVVEDUPLRSMQSNY-RFVSGWPVSA-N
MW467.55 g/mol
LogP2.14
Rot. Bonds6

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

3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 69070949) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID69070949
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C25H30FN5O3/c1-14-11-29(12-19(14)21(27)13-34-17-6-4-3-5-7-17)23-15(2)22-18(10-20(23)26)24(32)31(28)25(33)30(22)16-8-9-16/h3-7,10,14,16,19,21H,8-9,11-13,27-28H2,1-2H3/t14-,19+,21+/m1/s1
InChIKeyVVEDUPLRSMQSNY-RFVSGWPVSA-N
XLogP2.14
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (CID 69070949) is 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is Cc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is VVEDUPLRSMQSNY-RFVSGWPVSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-14-11-29(12-19(14)21(27)13-34-17-6-4-3-5-7-17)23-15(2)22-18(10-20(23)26)24(32)31(28)25(33)30(22)16-8-9-16/h3-7,10,14,16,19,21H,8-9,11-13,27-28H2,1-2H3/t14-,19+,21+/m1/s1.
What are the key properties of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 467.55 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 69070949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).