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

C20H28FN5O2 — CID 44580228

IUPAC3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C20H28FN5O2/c1-4-23-12(3)13-7-8-24(10-13)18-11(2)17-15(9-16(18)21)19(27)26(22)20(28)25(17)14-5-6-14/h9,12-14,23H,4-8,10,22H2,1-3H3/t12-,13+/m0/s1
InChIKeyRSTPIMNUVMQFMQ-QWHCGFSZSA-N
MW389.48 g/mol
LogP1.48
Rot. Bonds5

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

3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 44580228) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID44580228
Molecular FormulaC20H28FN5O2
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Name3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C20H28FN5O2/c1-4-23-12(3)13-7-8-24(10-13)18-11(2)17-15(9-16(18)21)19(27)26(22)20(28)25(17)14-5-6-14/h9,12-14,23H,4-8,10,22H2,1-3H3/t12-,13+/m0/s1
InChIKeyRSTPIMNUVMQFMQ-QWHCGFSZSA-N
XLogP1.48
TPSA85.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione (CID 44580228) is 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione is CCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1.
What is the InChIKey of 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is RSTPIMNUVMQFMQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H28FN5O2/c1-4-23-12(3)13-7-8-24(10-13)18-11(2)17-15(9-16(18)21)19(27)26(22)20(28)25(17)14-5-6-14/h9,12-14,23H,4-8,10,22H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione?
3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 389.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 44580228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).