3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile

C34H32ClN7O4S2 — CID 154298616

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(C3=CC(C#N)(S(C)(=O)=O)CC(Cl)=C3CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)cs2)N=C1N
InChIInChI=1S/C34H32ClN7O4S2/c1-32(17-28(43)41(2)30(37)39-32)27-14-21(19-47-27)24-15-33(20-36,48(3,45)46)16-26(35)25(24)18-42-29(44)34(40-31(42)38,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,19H,16-18H2,1-3H3,(H2,37,39)(H2,38,40)/t32-,33?/m0/s1
InChIKeyVAAMHGKHMQCDAQ-JEFWXSHNSA-N
MW702.26 g/mol
LogP3.83
Rot. Bonds7

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 154298616) has the molecular formula C34H32ClN7O4S2 and a molecular weight of 702.26 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID154298616
Molecular FormulaC34H32ClN7O4S2
Molecular Weight702.26 g/mol
Exact Mass701.16
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(C3=CC(C#N)(S(C)(=O)=O)CC(Cl)=C3CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)cs2)N=C1N
InChIInChI=1S/C34H32ClN7O4S2/c1-32(17-28(43)41(2)30(37)39-32)27-14-21(19-47-27)24-15-33(20-36,48(3,45)46)16-26(35)25(24)18-42-29(44)34(40-31(42)38,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,19H,16-18H2,1-3H3,(H2,37,39)(H2,38,40)/t32-,33?/m0/s1
InChIKeyVAAMHGKHMQCDAQ-JEFWXSHNSA-N
XLogP3.83
TPSA175.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.26
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile (CID 154298616) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile is CN1C(=O)C[C@@](C)(c2cc(C3=CC(C#N)(S(C)(=O)=O)CC(Cl)=C3CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is VAAMHGKHMQCDAQ-JEFWXSHNSA-N. The full InChI is InChI=1S/C34H32ClN7O4S2/c1-32(17-28(43)41(2)30(37)39-32)27-14-21(19-47-27)24-15-33(20-36,48(3,45)46)16-26(35)25(24)18-42-29(44)34(40-31(42)38,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,19H,16-18H2,1-3H3,(H2,37,39)(H2,38,40)/t32-,33?/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 702.26 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-chloro-1-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 154298616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).