(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate

C22H27FN6O9 — CID 146029982

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1nc(N2CCOCC2)ncc1-c1cccc(COC(=O)N=C(N)N)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H21FN6O3.C4H6O6/c1-11-14(9-22-17(23-11)25-5-7-27-8-6-25)13-4-2-3-12(15(13)19)10-28-18(26)24-16(20)21;5-1(3(7)8)2(6)4(9)10/h2-4,9H,5-8,10H2,1H3,(H4,20,21,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeySVZQVNHQXRKSAJ-LREBCSMRSA-N
MW538.49 g/mol
LogP-0.78
Rot. Bonds7

About (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate

(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146029982) has the molecular formula C22H27FN6O9 and a molecular weight of 538.49 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146029982
Molecular FormulaC22H27FN6O9
Molecular Weight538.49 g/mol
Exact Mass538.18
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1nc(N2CCOCC2)ncc1-c1cccc(COC(=O)N=C(N)N)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H21FN6O3.C4H6O6/c1-11-14(9-22-17(23-11)25-5-7-27-8-6-25)13-4-2-3-12(15(13)19)10-28-18(26)24-16(20)21;5-1(3(7)8)2(6)4(9)10/h2-4,9H,5-8,10H2,1H3,(H4,20,21,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeySVZQVNHQXRKSAJ-LREBCSMRSA-N
XLogP-0.78
TPSA244.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (CID 146029982) is (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is Cc1nc(N2CCOCC2)ncc1-c1cccc(COC(=O)N=C(N)N)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is SVZQVNHQXRKSAJ-LREBCSMRSA-N. The full InChI is InChI=1S/C18H21FN6O3.C4H6O6/c1-11-14(9-22-17(23-11)25-5-7-27-8-6-25)13-4-2-3-12(15(13)19)10-28-18(26)24-16(20)21;5-1(3(7)8)2(6)4(9)10/h2-4,9H,5-8,10H2,1H3,(H4,20,21,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 538.49 g/mol, XLogP of -0.78, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146029982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).