(E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane

C45H55F2N13O6P2 — CID 159749828

IUPAC(E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane
SMILESC.CCOP(=O)(OCC)/C(C#N)=C/N(C)C.CCOP(=O)(OCC)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12
InChIInChI=1S/C21H22FN6O3P.C14H12FN5.C9H17N2O3P.CH4/c1-3-30-32(29,31-4-2)17-12-25-20(26-19(17)23)18-15-9-7-11-24-21(15)28(27-18)13-14-8-5-6-10-16(14)22;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;1-5-13-15(12,14-6-2)9(7-10)8-11(3)4;/h5-12H,3-4,13H2,1-2H3,(H2,23,25,26);1-7H,8H2,(H3,16,17);8H,5-6H2,1-4H3;1H4/b;;9-8+;
InChIKeyNDMYSLFGKDLHKZ-XVEQBWPTSA-N
MW973.96 g/mol
LogP8.27
Rot. Bonds17

About (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane

(E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane (PubChem CID 159749828) has the molecular formula C45H55F2N13O6P2 and a molecular weight of 973.96 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane
PubChem CID159749828
Molecular FormulaC45H55F2N13O6P2
Molecular Weight973.96 g/mol
Exact Mass973.38
IUPAC Name(E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane
SMILESC.CCOP(=O)(OCC)/C(C#N)=C/N(C)C.CCOP(=O)(OCC)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12
InChIInChI=1S/C21H22FN6O3P.C14H12FN5.C9H17N2O3P.CH4/c1-3-30-32(29,31-4-2)17-12-25-20(26-19(17)23)18-15-9-7-11-24-21(15)28(27-18)13-14-8-5-6-10-16(14)22;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;1-5-13-15(12,14-6-2)9(7-10)8-11(3)4;/h5-12H,3-4,13H2,1-2H3,(H2,23,25,26);1-7H,8H2,(H3,16,17);8H,5-6H2,1-4H3;1H4/b;;9-8+;
InChIKeyNDMYSLFGKDLHKZ-XVEQBWPTSA-N
XLogP8.27
TPSA261.18 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.96
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane (CID 159749828) is (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane is C.CCOP(=O)(OCC)/C(C#N)=C/N(C)C.CCOP(=O)(OCC)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane?
The InChIKey is NDMYSLFGKDLHKZ-XVEQBWPTSA-N. The full InChI is InChI=1S/C21H22FN6O3P.C14H12FN5.C9H17N2O3P.CH4/c1-3-30-32(29,31-4-2)17-12-25-20(26-19(17)23)18-15-9-7-11-24-21(15)28(27-18)13-14-8-5-6-10-16(14)22;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;1-5-13-15(12,14-6-2)9(7-10)8-11(3)4;/h5-12H,3-4,13H2,1-2H3,(H2,23,25,26);1-7H,8H2,(H3,16,17);8H,5-6H2,1-4H3;1H4/b;;9-8+;.
What are the key properties of (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane?
(E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane has a molecular weight of 973.96 g/mol, XLogP of 8.27, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-(dimethylamino)prop-2-enenitrile;5-diethoxyphosphoryl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane is sourced from PubChem (CID 159749828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).