2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide

C18H27F2N9 — CID 144695862

IUPAC2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide
SMILES[H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(/N=N/[H])C1CC1
InChIInChI=1S/C18H27F2N9/c1-17(2,3)16-25-14(24-9-13(22)29(27-23)11-4-5-11)12(8-21)15(26-16)28-7-6-18(19,20)10-28/h8,11,21-23H,4-7,9-10H2,1-3H3,(H,24,25,26)/b21-8+,22-13-,27-23+
InChIKeyICIHZTVQAHBDRE-UHCUYTFYSA-N
MW407.47 g/mol
LogP3.42
Rot. Bonds7

About 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide

2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide (PubChem CID 144695862) has the molecular formula C18H27F2N9 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide.

Molecular Properties

Compound Name2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide
PubChem CID144695862
Molecular FormulaC18H27F2N9
Molecular Weight407.47 g/mol
Exact Mass407.24
IUPAC Name2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide
SMILES[H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(/N=N/[H])C1CC1
InChIInChI=1S/C18H27F2N9/c1-17(2,3)16-25-14(24-9-13(22)29(27-23)11-4-5-11)12(8-21)15(26-16)28-7-6-18(19,20)10-28/h8,11,21-23H,4-7,9-10H2,1-3H3,(H,24,25,26)/b21-8+,22-13-,27-23+
InChIKeyICIHZTVQAHBDRE-UHCUYTFYSA-N
XLogP3.42
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide?
The IUPAC name of 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide (CID 144695862) is 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide.
What is the SMILES notation for 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide?
The canonical SMILES for 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide is [H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(/N=N/[H])C1CC1.
What is the InChIKey of 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide?
The InChIKey is ICIHZTVQAHBDRE-UHCUYTFYSA-N. The full InChI is InChI=1S/C18H27F2N9/c1-17(2,3)16-25-14(24-9-13(22)29(27-23)11-4-5-11)12(8-21)15(26-16)28-7-6-18(19,20)10-28/h8,11,21-23H,4-7,9-10H2,1-3H3,(H,24,25,26)/b21-8+,22-13-,27-23+.
What are the key properties of 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide?
2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide has a molecular weight of 407.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropyl-N-diazenylethanimidamide is sourced from PubChem (CID 144695862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).