6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

C20H19ClN6O3 — CID 176590943

IUPAC6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)N1CCOC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)C1CC#N
InChIInChI=1S/C20H19ClN6O3/c1-3-18(28)27-6-7-30-19(16(27)4-5-22)12-8-14(26-17(21)9-12)13-10-15(20(29)23-2)25-11-24-13/h3,8-11,16,19H,1,4,6-7H2,2H3,(H,23,29)
InChIKeyOMOLTGAEOJRKAS-UHFFFAOYSA-N
MW426.86 g/mol
LogP1.92
Rot. Bonds5

About 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 176590943) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
PubChem CID176590943
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)N1CCOC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)C1CC#N
InChIInChI=1S/C20H19ClN6O3/c1-3-18(28)27-6-7-30-19(16(27)4-5-22)12-8-14(26-17(21)9-12)13-10-15(20(29)23-2)25-11-24-13/h3,8-11,16,19H,1,4,6-7H2,2H3,(H,23,29)
InChIKeyOMOLTGAEOJRKAS-UHFFFAOYSA-N
XLogP1.92
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
6-[6-chloro-4-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590580
6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590916
6-[6-chloro-4-[6-[(dimethylamino)methyl]morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590562
6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590819
6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590772
tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
CID 176590951
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
CID 176590804
6-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylpyrimidine-4-carboxamide
CID 95817690
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol
CID 170305291
6-(6-chloro-2-pyridinyl)-N,2-dimethylpyrimidine-4-carboxamide
CID 176676954
1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (CID 176590943) is 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is C=CC(=O)N1CCOC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)C1CC#N.
What is the InChIKey of 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is OMOLTGAEOJRKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-3-18(28)27-6-7-30-19(16(27)4-5-22)12-8-14(26-17(21)9-12)13-10-15(20(29)23-2)25-11-24-13/h3,8-11,16,19H,1,4,6-7H2,2H3,(H,23,29).
What are the key properties of 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 426.86 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 176590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).