(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine

C39H49F3N12O7S — CID 164973633

IUPAC(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCOC(Cc1c(N)ncnc1-c1cn[nH]c1)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1
InChIInChI=1S/C19H24N6O2.C11H15N5O2.C9H10F3NO3S/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18;1-17-9(18-2)3-8-10(7-4-15-16-5-7)13-6-14-11(8)12;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h9-13,17H,4-8H2,2-3H3,(H2,20,22,23);4-6,9H,3H2,1-2H3,(H,15,16)(H2,12,13,14);5,7H,1-4H2/b16-10-;;
InChIKeyDLSZXOOITNCKHV-FLPKAINGSA-N
MW886.96 g/mol
LogP6.05
Rot. Bonds15

About (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine

(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 164973633) has the molecular formula C39H49F3N12O7S and a molecular weight of 886.96 g/mol. Its IUPAC name is (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID164973633
Molecular FormulaC39H49F3N12O7S
Molecular Weight886.96 g/mol
Exact Mass886.35
IUPAC Name(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCOC(Cc1c(N)ncnc1-c1cn[nH]c1)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1
InChIInChI=1S/C19H24N6O2.C11H15N5O2.C9H10F3NO3S/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18;1-17-9(18-2)3-8-10(7-4-15-16-5-7)13-6-14-11(8)12;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h9-13,17H,4-8H2,2-3H3,(H2,20,22,23);4-6,9H,3H2,1-2H3,(H,15,16)(H2,12,13,14);5,7H,1-4H2/b16-10-;;
InChIKeyDLSZXOOITNCKHV-FLPKAINGSA-N
XLogP6.05
TPSA258.54 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.96
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 164973633) is (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine is COC(Cc1c(N)ncnc1-c1cn[nH]c1)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.
What is the InChIKey of (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is DLSZXOOITNCKHV-FLPKAINGSA-N. The full InChI is InChI=1S/C19H24N6O2.C11H15N5O2.C9H10F3NO3S/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18;1-17-9(18-2)3-8-10(7-4-15-16-5-7)13-6-14-11(8)12;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h9-13,17H,4-8H2,2-3H3,(H2,20,22,23);4-6,9H,3H2,1-2H3,(H,15,16)(H2,12,13,14);5,7H,1-4H2/b16-10-;;.
What are the key properties of (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine?
(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 886.96 g/mol, XLogP of 6.05, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate;6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 164973633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).