[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

C20H28FN7O3 — CID 69078922

IUPAC[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
SMILESCc1c(N2C[C@H](C(N)CNC(N)=O)[C@@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H28FN7O3/c1-9-7-26(8-13(9)15(22)6-25-19(23)30)17-10(2)16-12(5-14(17)21)18(29)28(24)20(31)27(16)11-3-4-11/h5,9,11,13,15H,3-4,6-8,22,24H2,1-2H3,(H3,23,25,30)/t9-,13-,15?/m0/s1
InChIKeyCYMKJADKSGUUCQ-BQUZEMQQSA-N
MW433.49 g/mol
LogP-0.27
Rot. Bonds5

About [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

[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 (PubChem CID 69078922) has the molecular formula C20H28FN7O3 and a molecular weight of 433.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69078922
Molecular FormulaC20H28FN7O3
Molecular Weight433.49 g/mol
Exact Mass433.22
IUPAC Name[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
SMILESCc1c(N2C[C@H](C(N)CNC(N)=O)[C@@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H28FN7O3/c1-9-7-26(8-13(9)15(22)6-25-19(23)30)17-10(2)16-12(5-14(17)21)18(29)28(24)20(31)27(16)11-3-4-11/h5,9,11,13,15H,3-4,6-8,22,24H2,1-2H3,(H3,23,25,30)/t9-,13-,15?/m0/s1
InChIKeyCYMKJADKSGUUCQ-BQUZEMQQSA-N
XLogP-0.27
TPSA154.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

PD-0305970
CID 11325896
3-Amino-7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 9864044
3-Amino-7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 9902846
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
CID 11336517
3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 21041093
3-Amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 21978925
3-Amino-7-[3-(1-aminopropyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 21979328
3-amino-7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 44438775
3-amino-7-[(3S)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 44580226
3-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-(methylamino)ethyl]pyrrolidin-1-yl]quinazoline-2,4-dione
CID 44580227
3-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methylquinazoline-2,4-dione
CID 44580228
N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluorobenzamide
CID 141726120

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(N2C[C@H](C(N)CNC(N)=O)[C@@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of [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?
The InChIKey is CYMKJADKSGUUCQ-BQUZEMQQSA-N. The full InChI is InChI=1S/C20H28FN7O3/c1-9-7-26(8-13(9)15(22)6-25-19(23)30)17-10(2)16-12(5-14(17)21)18(29)28(24)20(31)27(16)11-3-4-11/h5,9,11,13,15H,3-4,6-8,22,24H2,1-2H3,(H3,23,25,30)/t9-,13-,15?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 433.49 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69078922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).