(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile

C22H21N5O2 — CID 18666828

IUPAC(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2cccnc2)c2cnccn2)[C@H]1O
InChIInChI=1S/C22H21N5O2/c1-22(2)21(28)20(17-10-15(11-23)5-6-18(17)29-22)27(19-13-25-8-9-26-19)14-16-4-3-7-24-12-16/h3-10,12-13,20-21,28H,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyZWJLKZDCONAZNS-LEWJYISDSA-N
MW387.44 g/mol
LogP3.02
Rot. Bonds4

About (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 18666828) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID18666828
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2cccnc2)c2cnccn2)[C@H]1O
InChIInChI=1S/C22H21N5O2/c1-22(2)21(28)20(17-10-15(11-23)5-6-18(17)29-22)27(19-13-25-8-9-26-19)14-16-4-3-7-24-12-16/h3-10,12-13,20-21,28H,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyZWJLKZDCONAZNS-LEWJYISDSA-N
XLogP3.02
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[furan-2-ylmethyl(1,3-oxazol-2-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 67641026
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine
CID 151654116
[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
CID 18645536
(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile
CID 67800222
4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate
CID 73013742
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
CID 10717117
(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 67799810
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
(3R,4S)-3-hydroxy-4-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 73348131

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile (CID 18666828) is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2cccnc2)c2cnccn2)[C@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is ZWJLKZDCONAZNS-LEWJYISDSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-22(2)21(28)20(17-10-15(11-23)5-6-18(17)29-22)27(19-13-25-8-9-26-19)14-16-4-3-7-24-12-16/h3-10,12-13,20-21,28H,14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 18666828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).