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

C18H28F2N8 — CID 129044737

IUPAC2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(C)/C(C)=N/[H]
InChIInChI=1S/C18H28F2N8/c1-11(22)27(5)13(23)9-24-14-12(8-21)15(26-16(25-14)17(2,3)4)28-7-6-18(19,20)10-28/h8,21-23H,6-7,9-10H2,1-5H3,(H,24,25,26)/b21-8+,22-11+,23-13-
InChIKeyCCYFYYMKQRTJLB-YWSQDAQHSA-N
MW394.47 g/mol
LogP2.94
Rot. Bonds5

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

2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide (PubChem CID 129044737) has the molecular formula C18H28F2N8 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide
PubChem CID129044737
Molecular FormulaC18H28F2N8
Molecular Weight394.47 g/mol
Exact Mass394.24
IUPAC Name2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(C)/C(C)=N/[H]
InChIInChI=1S/C18H28F2N8/c1-11(22)27(5)13(23)9-24-14-12(8-21)15(26-16(25-14)17(2,3)4)28-7-6-18(19,20)10-28/h8,21-23H,6-7,9-10H2,1-5H3,(H,24,25,26)/b21-8+,22-11+,23-13-
InChIKeyCCYFYYMKQRTJLB-YWSQDAQHSA-N
XLogP2.94
TPSA115.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide (CID 129044737) is 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide is [H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(C)/C(C)=N/[H].
What is the InChIKey of 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide?
The InChIKey is CCYFYYMKQRTJLB-YWSQDAQHSA-N. The full InChI is InChI=1S/C18H28F2N8/c1-11(22)27(5)13(23)9-24-14-12(8-21)15(26-16(25-14)17(2,3)4)28-7-6-18(19,20)10-28/h8,21-23H,6-7,9-10H2,1-5H3,(H,24,25,26)/b21-8+,22-11+,23-13-.
What are the key properties of 2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide?
2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-ethanimidoyl-N-methylethanimidamide has a molecular weight of 394.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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-ethanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 129044737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).