2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile

C24H22N4O2 — CID 170422973

IUPAC2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2ccccc2C#N)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H22N4O2/c1-14-9-19(16(3)27-21-8-6-5-7-17(21)11-25)24-20(10-14)22(29)15(2)23(30-24)18-12-26-28(4)13-18/h5-10,12-13,16,27H,1-4H3/t16-/m1/s1
InChIKeyJATIFUDFBQQBQH-MRXNPFEDSA-N
MW398.47 g/mol
LogP4.86
Rot. Bonds4

About 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile

2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile (PubChem CID 170422973) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
PubChem CID170422973
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2ccccc2C#N)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H22N4O2/c1-14-9-19(16(3)27-21-8-6-5-7-17(21)11-25)24-20(10-14)22(29)15(2)23(30-24)18-12-26-28(4)13-18/h5-10,12-13,16,27H,1-4H3/t16-/m1/s1
InChIKeyJATIFUDFBQQBQH-MRXNPFEDSA-N
XLogP4.86
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 169270297
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 169269993
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169268849
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
CID 174202968
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile
CID 170422038
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 170414116
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 174210497

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
The IUPAC name of 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile (CID 170422973) is 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile is Cc1cc([C@@H](C)Nc2ccccc2C#N)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
The InChIKey is JATIFUDFBQQBQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-14-9-19(16(3)27-21-8-6-5-7-17(21)11-25)24-20(10-14)22(29)15(2)23(30-24)18-12-26-28(4)13-18/h5-10,12-13,16,27H,1-4H3/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 170422973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).