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

C18H28F2N8 — CID 129044724

IUPACN-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide
SMILES[H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(N)C1CC1
InChIInChI=1S/C18H28F2N8/c1-17(2,3)16-25-14(24-9-13(22)28(23)11-4-5-11)12(8-21)15(26-16)27-7-6-18(19,20)10-27/h8,11,21-22H,4-7,9-10,23H2,1-3H3,(H,24,25,26)/b21-8+,22-13-
InChIKeyFXNUNYZFMCPNAD-DBVQGPIVSA-N
MW394.47 g/mol
LogP2.34
Rot. Bonds6

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

N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide (PubChem CID 129044724) has the molecular formula C18H28F2N8 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide.

Molecular Properties

Compound NameN-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide
PubChem CID129044724
Molecular FormulaC18H28F2N8
Molecular Weight394.47 g/mol
Exact Mass394.24
IUPAC NameN-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide
SMILES[H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(N)C1CC1
InChIInChI=1S/C18H28F2N8/c1-17(2,3)16-25-14(24-9-13(22)28(23)11-4-5-11)12(8-21)15(26-16)27-7-6-18(19,20)10-27/h8,11,21-22H,4-7,9-10,23H2,1-3H3,(H,24,25,26)/b21-8+,22-13-
InChIKeyFXNUNYZFMCPNAD-DBVQGPIVSA-N
XLogP2.34
TPSA118.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide?
The IUPAC name of N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide (CID 129044724) is N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide.
What is the SMILES notation for N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide?
The canonical SMILES for N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide is [H]/N=C(/CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])N(N)C1CC1.
What is the InChIKey of N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide?
The InChIKey is FXNUNYZFMCPNAD-DBVQGPIVSA-N. The full InChI is InChI=1S/C18H28F2N8/c1-17(2,3)16-25-14(24-9-13(22)28(23)11-4-5-11)12(8-21)15(26-16)27-7-6-18(19,20)10-27/h8,11,21-22H,4-7,9-10,23H2,1-3H3,(H,24,25,26)/b21-8+,22-13-.
What are the key properties of N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide?
N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide has a molecular weight of 394.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-N-cyclopropylethanimidamide is sourced from PubChem (CID 129044724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).