1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile

C28H25ClN4O2 — CID 174170847

IUPAC1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2N2CC(C#N)C2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C28H25ClN4O2/c1-16-11-21(18(3)31-23-9-10-24(29)32-28(23)33-14-19(13-30)15-33)27-22(12-16)25(34)17(2)26(35-27)20-7-5-4-6-8-20/h4-12,18-19,31H,14-15H2,1-3H3/t18-/m1/s1
InChIKeyUNYXHQIJSTVOKZ-GOSISDBHSA-N
MW484.99 g/mol
LogP6.26
Rot. Bonds5

About 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile

1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile (PubChem CID 174170847) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile
PubChem CID174170847
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2N2CC(C#N)C2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C28H25ClN4O2/c1-16-11-21(18(3)31-23-9-10-24(29)32-28(23)33-14-19(13-30)15-33)27-22(12-16)25(34)17(2)26(35-27)20-7-5-4-6-8-20/h4-12,18-19,31H,14-15H2,1-3H3/t18-/m1/s1
InChIKeyUNYXHQIJSTVOKZ-GOSISDBHSA-N
XLogP6.26
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
8-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270487
1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen
CID 169269850
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169269139
8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174206054
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169270791
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-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269012
5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile
CID 169269487

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile (CID 174170847) is 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2N2CC(C#N)C2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile?
The InChIKey is UNYXHQIJSTVOKZ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c1-16-11-21(18(3)31-23-9-10-24(29)32-28(23)33-14-19(13-30)15-33)27-22(12-16)25(34)17(2)26(35-27)20-7-5-4-6-8-20/h4-12,18-19,31H,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile?
1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile has a molecular weight of 484.99 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile is sourced from PubChem (CID 174170847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).