N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C19H20ClN5O3 — CID 153314133

IUPACN-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)cc1
InChIInChI=1S/C19H20ClN5O3/c1-3-16(26)22-13-6-4-12(5-7-13)18(27)25-9-8-14(11-25)23-19-21-10-15(20)17(24-19)28-2/h3-7,10,14H,1,8-9,11H2,2H3,(H,22,26)(H,21,23,24)/t14-/m1/s1
InChIKeyAWDBOLXXOPJAAU-CQSZACIVSA-N
MW401.85 g/mol
LogP2.59
Rot. Bonds6

About N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153314133) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID153314133
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC NameN-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)cc1
InChIInChI=1S/C19H20ClN5O3/c1-3-16(26)22-13-6-4-12(5-7-13)18(27)25-9-8-14(11-25)23-19-21-10-15(20)17(24-19)28-2/h3-7,10,14H,1,8-9,11H2,2H3,(H,22,26)(H,21,23,24)/t14-/m1/s1
InChIKeyAWDBOLXXOPJAAU-CQSZACIVSA-N
XLogP2.59
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-Chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 54755299
[4-[(5-Chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 58539083
[4-[[5-Chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 58539168
US10343992, Example 149
CID 122590424
US10894788, Example 171
CID 146719363
US10894788, Example 18
CID 146826303
US10894788, Example 177
CID 146974291
US10894788, Example 178
CID 146974292
US10894788, Example 23
CID 147067420
US10894788, Example 59
CID 148825860
US10894788, Example 167
CID 150265541
US10894788, Example 173
CID 151308032

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 153314133) is N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is AWDBOLXXOPJAAU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-3-16(26)22-13-6-4-12(5-7-13)18(27)25-9-8-14(11-25)23-19-21-10-15(20)17(24-19)28-2/h3-7,10,14H,1,8-9,11H2,2H3,(H,22,26)(H,21,23,24)/t14-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 401.85 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).