3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione

C17H21ClFN5O2 — CID 69075743

IUPAC3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESC[C@@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C[C@H]1CN
InChIInChI=1S/C17H21ClFN5O2/c1-8-6-22(7-9(8)5-20)15-12(19)4-11-14(13(15)18)23(10-2-3-10)17(26)24(21)16(11)25/h4,8-10H,2-3,5-7,20-21H2,1H3/t8-,9-/m1/s1
InChIKeyUMPSZZBKTQMQJD-RKDXNWHRSA-N
MW381.84 g/mol
LogP1.04
Rot. Bonds3

About 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione

3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (PubChem CID 69075743) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
PubChem CID69075743
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Name3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESC[C@@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C[C@H]1CN
InChIInChI=1S/C17H21ClFN5O2/c1-8-6-22(7-9(8)5-20)15-12(19)4-11-14(13(15)18)23(10-2-3-10)17(26)24(21)16(11)25/h4,8-10H,2-3,5-7,20-21H2,1H3/t8-,9-/m1/s1
InChIKeyUMPSZZBKTQMQJD-RKDXNWHRSA-N
XLogP1.04
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride
CID 21041100
3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 20792067
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69076864
3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 67014519
3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione
CID 11153221
3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 71172283
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-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10271056
[2-amino-2-[(3R,4R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]ethyl]urea
CID 69078922
1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidine-3-carboxylic acid
CID 10140407
3-amino-7-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10155370

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (CID 69075743) is 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is C[C@@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C[C@H]1CN.
What is the InChIKey of 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The InChIKey is UMPSZZBKTQMQJD-RKDXNWHRSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c1-8-6-22(7-9(8)5-20)15-12(19)4-11-14(13(15)18)23(10-2-3-10)17(26)24(21)16(11)25/h4,8-10H,2-3,5-7,20-21H2,1H3/t8-,9-/m1/s1.
What are the key properties of 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione has a molecular weight of 381.84 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is sourced from PubChem (CID 69075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).