3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide

C24H38N12 — CID 158157383

IUPAC3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide
SMILESCC(C)(C)C(N)=CC(N)=Nc1nc(-n2nc(C(C)(C)C)cc2N)nc(-n2nc(C(C)(C)C)cc2N)n1
InChIInChI=1S/C24H38N12/c1-22(2,3)13(25)10-16(26)29-19-30-20(35-17(27)11-14(33-35)23(4,5)6)32-21(31-19)36-18(28)12-15(34-36)24(7,8)9/h10-12H,25,27-28H2,1-9H3,(H2,26,29,30,31,32)
InChIKeyUVRKJBAWYVPACN-UHFFFAOYSA-N
MW494.65 g/mol
LogP2.88
Rot. Bonds4

About 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide

3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide (PubChem CID 158157383) has the molecular formula C24H38N12 and a molecular weight of 494.65 g/mol. Its IUPAC name is 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide.

Molecular Properties

Compound Name3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide
PubChem CID158157383
Molecular FormulaC24H38N12
Molecular Weight494.65 g/mol
Exact Mass494.33
IUPAC Name3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide
SMILESCC(C)(C)C(N)=CC(N)=Nc1nc(-n2nc(C(C)(C)C)cc2N)nc(-n2nc(C(C)(C)C)cc2N)n1
InChIInChI=1S/C24H38N12/c1-22(2,3)13(25)10-16(26)29-19-30-20(35-17(27)11-14(33-35)23(4,5)6)32-21(31-19)36-18(28)12-15(34-36)24(7,8)9/h10-12H,25,27-28H2,1-9H3,(H2,26,29,30,31,32)
InChIKeyUVRKJBAWYVPACN-UHFFFAOYSA-N
XLogP2.88
TPSA190.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide?
The IUPAC name of 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide (CID 158157383) is 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide.
What is the SMILES notation for 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide?
The canonical SMILES for 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide is CC(C)(C)C(N)=CC(N)=Nc1nc(-n2nc(C(C)(C)C)cc2N)nc(-n2nc(C(C)(C)C)cc2N)n1.
What is the InChIKey of 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide?
The InChIKey is UVRKJBAWYVPACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N12/c1-22(2,3)13(25)10-16(26)29-19-30-20(35-17(27)11-14(33-35)23(4,5)6)32-21(31-19)36-18(28)12-15(34-36)24(7,8)9/h10-12H,25,27-28H2,1-9H3,(H2,26,29,30,31,32).
What are the key properties of 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide?
3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide has a molecular weight of 494.65 g/mol, XLogP of 2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[4,6-bis(5-amino-3-tert-butylpyrazol-1-yl)-1,3,5-triazin-2-yl]-4,4-dimethylpent-2-enimidamide is sourced from PubChem (CID 158157383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).