N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide

C18H19F3N6O3 — CID 154039046

IUPACN-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide
SMILESCN(C)C=Nc1ncnc2c1c(C#CNC(=O)C(F)(F)F)cn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C18H19F3N6O3/c1-26(2)10-25-15-14-11(5-6-22-17(29)18(19,20)21)7-27(16(14)24-9-23-15)13-4-3-12(8-28)30-13/h7,9-10,12-13,28H,3-4,8H2,1-2H3,(H,22,29)/t12-,13+/m0/s1
InChIKeyUNIAKZVAHNDWIL-QWHCGFSZSA-N
MW424.38 g/mol
LogP1.31
Rot. Bonds4

About N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide

N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide (PubChem CID 154039046) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide
PubChem CID154039046
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC NameN-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide
SMILESCN(C)C=Nc1ncnc2c1c(C#CNC(=O)C(F)(F)F)cn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C18H19F3N6O3/c1-26(2)10-25-15-14-11(5-6-22-17(29)18(19,20)21)7-27(16(14)24-9-23-15)13-4-3-12(8-28)30-13/h7,9-10,12-13,28H,3-4,8H2,1-2H3,(H,22,29)/t12-,13+/m0/s1
InChIKeyUNIAKZVAHNDWIL-QWHCGFSZSA-N
XLogP1.31
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide (CID 154039046) is N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide is CN(C)C=Nc1ncnc2c1c(C#CNC(=O)C(F)(F)F)cn2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide?
The InChIKey is UNIAKZVAHNDWIL-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-26(2)10-25-15-14-11(5-6-22-17(29)18(19,20)21)7-27(16(14)24-9-23-15)13-4-3-12(8-28)30-13/h7,9-10,12-13,28H,3-4,8H2,1-2H3,(H,22,29)/t12-,13+/m0/s1.
What are the key properties of N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide?
N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide has a molecular weight of 424.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154039046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).