N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide

C19H24N8O — CID 166430051

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCCCN2c2ncnc3c2cnn3C)N=N1
InChIInChI=1S/C19H24N8O/c1-3-4-8-19(24-25-19)9-10-20-18(28)15-7-5-6-11-27(15)17-14-12-23-26(2)16(14)21-13-22-17/h1,12-13,15H,4-11H2,2H3,(H,20,28)
InChIKeyBRFVRFPSRAOCKF-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.80
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide (PubChem CID 166430051) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide
PubChem CID166430051
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCCCN2c2ncnc3c2cnn3C)N=N1
InChIInChI=1S/C19H24N8O/c1-3-4-8-19(24-25-19)9-10-20-18(28)15-7-5-6-11-27(15)17-14-12-23-26(2)16(14)21-13-22-17/h1,12-13,15H,4-11H2,2H3,(H,20,28)
InChIKeyBRFVRFPSRAOCKF-UHFFFAOYSA-N
XLogP1.80
TPSA100.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide (CID 166430051) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide is C#CCCC1(CCNC(=O)C2CCCCN2c2ncnc3c2cnn3C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide?
The InChIKey is BRFVRFPSRAOCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-3-4-8-19(24-25-19)9-10-20-18(28)15-7-5-6-11-27(15)17-14-12-23-26(2)16(14)21-13-22-17/h1,12-13,15H,4-11H2,2H3,(H,20,28).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide has a molecular weight of 380.46 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-2-carboxamide is sourced from PubChem (CID 166430051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).