N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide

C10H7F3N6O — CID 21138010

IUPACN-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESNc1ncnc2n[nH]c(C#CCNC(=O)C(F)(F)F)c12
InChIInChI=1S/C10H7F3N6O/c11-10(12,13)9(20)15-3-1-2-5-6-7(14)16-4-17-8(6)19-18-5/h4H,3H2,(H,15,20)(H3,14,16,17,18,19)
InChIKeyWKGRPRGDRWMPNR-UHFFFAOYSA-N
MW284.20 g/mol
LogP-0.03
Rot. Bonds1

About N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 21138010) has the molecular formula C10H7F3N6O and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID21138010
Molecular FormulaC10H7F3N6O
Molecular Weight284.20 g/mol
Exact Mass284.06
IUPAC NameN-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESNc1ncnc2n[nH]c(C#CCNC(=O)C(F)(F)F)c12
InChIInChI=1S/C10H7F3N6O/c11-10(12,13)9(20)15-3-1-2-5-6-7(14)16-4-17-8(6)19-18-5/h4H,3H2,(H,15,20)(H3,14,16,17,18,19)
InChIKeyWKGRPRGDRWMPNR-UHFFFAOYSA-N
XLogP-0.03
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 21138010) is N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide is Nc1ncnc2n[nH]c(C#CCNC(=O)C(F)(F)F)c12.
What is the InChIKey of N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is WKGRPRGDRWMPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N6O/c11-10(12,13)9(20)15-3-1-2-5-6-7(14)16-4-17-8(6)19-18-5/h4H,3H2,(H,15,20)(H3,14,16,17,18,19).
What are the key properties of N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 284.20 g/mol, XLogP of -0.03, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21138010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).