2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

C31H30N8O3S — CID 175993512

IUPAC2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
SMILESCS(=O)(=NC#N)c1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C31H30N8O3S/c1-43(42,37-21-32)26-11-9-23(10-12-26)30-36-19-28(34-14-5-8-22-6-3-2-4-7-22)31(41)39(30)20-29(40)35-18-25-16-24-17-33-15-13-27(24)38-25/h2-4,6-7,9-13,15-17,19,34,38H,5,8,14,18,20H2,1H3,(H,35,40)
InChIKeyJGFGYDNLZHBQGS-UHFFFAOYSA-N
MW594.70 g/mol
LogP4.09
Rot. Bonds11

About 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (PubChem CID 175993512) has the molecular formula C31H30N8O3S and a molecular weight of 594.70 g/mol. Its IUPAC name is 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
PubChem CID175993512
Molecular FormulaC31H30N8O3S
Molecular Weight594.70 g/mol
Exact Mass594.22
IUPAC Name2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
SMILESCS(=O)(=NC#N)c1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C31H30N8O3S/c1-43(42,37-21-32)26-11-9-23(10-12-26)30-36-19-28(34-14-5-8-22-6-3-2-4-7-22)31(41)39(30)20-29(40)35-18-25-16-24-17-33-15-13-27(24)38-25/h2-4,6-7,9-13,15-17,19,34,38H,5,8,14,18,20H2,1H3,(H,35,40)
InChIKeyJGFGYDNLZHBQGS-UHFFFAOYSA-N
XLogP4.09
TPSA157.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (CID 175993512) is 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is CS(=O)(=NC#N)c1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)cc1.
What is the InChIKey of 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The InChIKey is JGFGYDNLZHBQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O3S/c1-43(42,37-21-32)26-11-9-23(10-12-26)30-36-19-28(34-14-5-8-22-6-3-2-4-7-22)31(41)39(30)20-29(40)35-18-25-16-24-17-33-15-13-27(24)38-25/h2-4,6-7,9-13,15-17,19,34,38H,5,8,14,18,20H2,1H3,(H,35,40).
What are the key properties of 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide has a molecular weight of 594.70 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 175993512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).