N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide

C19H21ClN6O3 — CID 151650550

IUPACN-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1
InChIInChI=1S/C19H21ClN6O3/c1-4-16(27)25(2)13-5-6-15(21-9-13)18(28)26-8-7-12(11-26)23-19-22-10-14(20)17(24-19)29-3/h4-6,9-10,12H,1,7-8,11H2,2-3H3,(H,22,23,24)/t12-/m1/s1
InChIKeyQUKRFGLEZVLWKV-GFCCVEGCSA-N
MW416.87 g/mol
LogP2.01
Rot. Bonds6

About N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide

N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide (PubChem CID 151650550) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide
PubChem CID151650550
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC NameN-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1
InChIInChI=1S/C19H21ClN6O3/c1-4-16(27)25(2)13-5-6-15(21-9-13)18(28)26-8-7-12(11-26)23-19-22-10-14(20)17(24-19)29-3/h4-6,9-10,12H,1,7-8,11H2,2-3H3,(H,22,23,24)/t12-/m1/s1
InChIKeyQUKRFGLEZVLWKV-GFCCVEGCSA-N
XLogP2.01
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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US10894788, Example 178
CID 146974292
US10894788, Example 167
CID 150265541
US10894788, Example 173
CID 151308032
US10894788, Example 170
CID 151701046
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CID 152385501
US10894788, Example 169
CID 153314020
US10894788, Example 145
CID 153314045
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CID 153314065
US10894788, Example 175
CID 153314108

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide?
The IUPAC name of N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide (CID 151650550) is N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1.
What is the InChIKey of N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide?
The InChIKey is QUKRFGLEZVLWKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-4-16(27)25(2)13-5-6-15(21-9-13)18(28)26-8-7-12(11-26)23-19-22-10-14(20)17(24-19)29-3/h4-6,9-10,12H,1,7-8,11H2,2-3H3,(H,22,23,24)/t12-/m1/s1.
What are the key properties of N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide?
N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide has a molecular weight of 416.87 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-N-methylprop-2-enamide is sourced from PubChem (CID 151650550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).