(4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C20H20BrN3O2 — CID 2035475

IUPAC(4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CC(C)C)[C@@H](c1cccc(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C20H20BrN3O2/c1-11(2)10-24-12(3)7-16-18(20(24)25)17(15(9-22)19(23)26-16)13-5-4-6-14(21)8-13/h4-8,11,17H,10,23H2,1-3H3/t17-/m0/s1
InChIKeyLVRCSKCKSKMXNR-KRWDZBQOSA-N
MW414.30 g/mol
LogP3.79
Rot. Bonds3

About (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 2035475) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID2035475
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CC(C)C)[C@@H](c1cccc(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C20H20BrN3O2/c1-11(2)10-24-12(3)7-16-18(20(24)25)17(15(9-22)19(23)26-16)13-5-4-6-14(21)8-13/h4-8,11,17H,10,23H2,1-3H3/t17-/m0/s1
InChIKeyLVRCSKCKSKMXNR-KRWDZBQOSA-N
XLogP3.79
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655081
2-amino-4-(2-bromophenyl)-6-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661686
2-amino-4-(4-bromophenyl)-6-(2-(dimethylamino)ethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661789
2-amino-6-(3-(diethylamino)propyl)-7-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661945
2-amino-4-(2-bromophenyl)-6-ethyl-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666562
2-amino-4-(3-bromophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888816
2-amino-4-(3-bromo-4-fluorophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 24854520
2-amino-7-methyl-5-oxo-6-(2-phenylethyl)-4-(propan-2-yl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666654
2-amino-4-benzyl-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666721
2-amino-4-(2-fluorophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 667387
2-amino-4-(4-isopropylphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888550
2-amino-7-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2754039

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 2035475) is (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1CC(C)C)[C@@H](c1cccc(Br)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is LVRCSKCKSKMXNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-11(2)10-24-12(3)7-16-18(20(24)25)17(15(9-22)19(23)26-16)13-5-4-6-14(21)8-13/h4-8,11,17H,10,23H2,1-3H3/t17-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 414.30 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-bromophenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 2035475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).