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

C21H23ClN6O3S — CID 176590580

IUPAC6-[6-chloro-4-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)N1CC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)N([S@](C)=O)C2(CC2)C1
InChIInChI=1S/C21H23ClN6O3S/c1-4-19(29)27-10-17(28(32(3)31)21(11-27)5-6-21)13-7-15(26-18(22)8-13)14-9-16(20(30)23-2)25-12-24-14/h4,7-9,12,17H,1,5-6,10-11H2,2-3H3,(H,23,30)/t17?,32-/m0/s1
InChIKeySSQXKRFHSBMYJR-NJMQDWIPSA-N
MW474.97 g/mol
LogP1.75
Rot. Bonds5

About 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

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 (PubChem CID 176590580) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[6-chloro-4-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
PubChem CID176590580
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Name6-[6-chloro-4-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)N1CC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)N([S@](C)=O)C2(CC2)C1
InChIInChI=1S/C21H23ClN6O3S/c1-4-19(29)27-10-17(28(32(3)31)21(11-27)5-6-21)13-7-15(26-18(22)8-13)14-9-16(20(30)23-2)25-12-24-14/h4,7-9,12,17H,1,5-6,10-11H2,2-3H3,(H,23,30)/t17?,32-/m0/s1
InChIKeySSQXKRFHSBMYJR-NJMQDWIPSA-N
XLogP1.75
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590819
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-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590943
6-[6-chloro-4-[6-[(dimethylamino)methyl]morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590562
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
CID 176590804
6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590772
tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632195
1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540
1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
CID 171499534
tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate
CID 175633386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)N([S@](C)=O)C2(CC2)C1.
What is the InChIKey of 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?
The InChIKey is SSQXKRFHSBMYJR-NJMQDWIPSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-4-19(29)27-10-17(28(32(3)31)21(11-27)5-6-21)13-7-15(26-18(22)8-13)14-9-16(20(30)23-2)25-12-24-14/h4,7-9,12,17H,1,5-6,10-11H2,2-3H3,(H,23,30)/t17?,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.97 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176590580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).