[5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C19H15N11O3 — CID 169380368

About [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380368) has the molecular formula C19H15N11O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380368
• Molecular Formula: C19H15N11O3
• Molecular Weight: 445.40 g/mol
• Exact Mass: 445.14
• IUPAC Name: [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2ccc(OCn3cc([N+](=O)[O-])cn3)cc2)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C19H15N11O3/c20-5-13-15(22)14-16(26-19(24-8-21)28-18(14)27-17(13)23)10-1-3-12(4-2-10)33-9-29-7-11(6-25-29)30(31)32/h1-4,6-7,16H,9H2,(H6,22,23,24,26,27,28)
• InChIKey: VDXUNSVVYVMZJN-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 219.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380368) is [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccc(OCn3cc([N+](=O)[O-])cn3)cc2)c2c(nc(N)c(C#N)c2N)N1.

What is the InChIKey of [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is VDXUNSVVYVMZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N11O3/c20-5-13-15(22)14-16(26-19(24-8-21)28-18(14)27-17(13)23)10-1-3-12(4-2-10)33-9-29-7-11(6-25-29)30(31)32/h1-4,6-7,16H,9H2,(H6,22,23,24,26,27,28).

What are the key properties of [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 445.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).