N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C25H30N8O4S — CID 174252332

About N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 174252332) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 174252332
• Molecular Formula: C25H30N8O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• SMILES: C/N=C/C(=C(N)[N+](=O)[O-])c1nccc(Nc2cc3c(C(C)C)ccc(N4CC(CS(C)(=O)=O)C4)c3cn2)n1
• InChI: InChI=1S/C25H30N8O4S/c1-15(2)17-5-6-21(32-12-16(13-32)14-38(4,36)37)19-11-29-23(9-18(17)19)30-22-7-8-28-25(31-22)20(10-27-3)24(26)33(34)35/h5-11,15-16H,12-14,26H2,1-4H3,(H,28,29,30,31)/b24-20?,27-10+
• InChIKey: ZWOSPAWPJCZCSQ-UGDZRPHYSA-N
• XLogP: 2.98
• TPSA: 169.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The IUPAC name of N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 174252332) is N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

What is the SMILES notation for N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The canonical SMILES for N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is C/N=C/C(=C(N)[N+](=O)[O-])c1nccc(Nc2cc3c(C(C)C)ccc(N4CC(CS(C)(=O)=O)C4)c3cn2)n1.

What is the InChIKey of N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The InChIKey is ZWOSPAWPJCZCSQ-UGDZRPHYSA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-15(2)17-5-6-21(32-12-16(13-32)14-38(4,36)37)19-11-29-23(9-18(17)19)30-22-7-8-28-25(31-22)20(10-27-3)24(26)33(34)35/h5-11,15-16H,12-14,26H2,1-4H3,(H,28,29,30,31)/b24-20?,27-10+.

What are the key properties of N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 538.63 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 174252332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).