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

C21H30FN5O4 — CID 69073160

IUPAC3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOC[C@@H](N)C1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CC1(C)C
InChIInChI=1S/C21H30FN5O4/c1-21(2)10-25(8-13(21)15(23)9-30-3)17-14(22)7-12-16(18(17)31-4)26(11-5-6-11)20(29)27(24)19(12)28/h7,11,13,15H,5-6,8-10,23-24H2,1-4H3/t13?,15-/m1/s1
InChIKeyMZNFGFBDNSMXIH-AWKYBWMHSA-N
MW435.50 g/mol
LogP0.80
Rot. Bonds6

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

3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 69073160) has the molecular formula C21H30FN5O4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID69073160
Molecular FormulaC21H30FN5O4
Molecular Weight435.50 g/mol
Exact Mass435.23
IUPAC Name3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOC[C@@H](N)C1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CC1(C)C
InChIInChI=1S/C21H30FN5O4/c1-21(2)10-25(8-13(21)15(23)9-30-3)17-14(22)7-12-16(18(17)31-4)26(11-5-6-11)20(29)27(24)19(12)28/h7,11,13,15H,5-6,8-10,23-24H2,1-4H3/t13?,15-/m1/s1
InChIKeyMZNFGFBDNSMXIH-AWKYBWMHSA-N
XLogP0.80
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 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) is 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COC[C@@H](N)C1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CC1(C)C.
What is the InChIKey of 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is MZNFGFBDNSMXIH-AWKYBWMHSA-N. The full InChI is InChI=1S/C21H30FN5O4/c1-21(2)10-25(8-13(21)15(23)9-30-3)17-14(22)7-12-16(18(17)31-4)26(11-5-6-11)20(29)27(24)19(12)28/h7,11,13,15H,5-6,8-10,23-24H2,1-4H3/t13?,15-/m1/s1.
What are the key properties of 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 435.50 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 69073160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).