4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile

C30H25N5O4S — CID 138697800

IUPAC4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C#N)cc2)c1=O
InChIInChI=1S/C30H25N5O4S/c1-2-26(22-5-3-4-20(14-22)16-31)35-27(15-19-6-7-19)34-29(36)28(30(35)37)40(38,39)24-10-8-21(9-11-24)25-12-13-33-18-23(25)17-32/h3-5,8-14,18-19,26,36H,2,6-7,15H2,1H3/t26-/m0/s1
InChIKeyJXFQKDWNZFZBLB-SANMLTNESA-N
MW551.63 g/mol
LogP4.54
Rot. Bonds8

About 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile

4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 138697800) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile
PubChem CID138697800
Molecular FormulaC30H25N5O4S
Molecular Weight551.63 g/mol
Exact Mass551.16
IUPAC Name4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C#N)cc2)c1=O
InChIInChI=1S/C30H25N5O4S/c1-2-26(22-5-3-4-20(14-22)16-31)35-27(15-19-6-7-19)34-29(36)28(30(35)37)40(38,39)24-10-8-21(9-11-24)25-12-13-33-18-23(25)17-32/h3-5,8-14,18-19,26,36H,2,6-7,15H2,1H3/t26-/m0/s1
InChIKeyJXFQKDWNZFZBLB-SANMLTNESA-N
XLogP4.54
TPSA149.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile (CID 138697800) is 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile is CC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C#N)cc2)c1=O.
What is the InChIKey of 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is JXFQKDWNZFZBLB-SANMLTNESA-N. The full InChI is InChI=1S/C30H25N5O4S/c1-2-26(22-5-3-4-20(14-22)16-31)35-27(15-19-6-7-19)34-29(36)28(30(35)37)40(38,39)24-10-8-21(9-11-24)25-12-13-33-18-23(25)17-32/h3-5,8-14,18-19,26,36H,2,6-7,15H2,1H3/t26-/m0/s1.
What are the key properties of 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 551.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138697800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).