3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide

C20H25N7O — CID 166417145

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCN(c3ncnc4[nH]ccc34)CC2)N=N1
InChIInChI=1S/C20H25N7O/c1-2-3-8-20(25-26-20)9-4-17(28)22-13-15-6-11-27(12-7-15)19-16-5-10-21-18(16)23-14-24-19/h1,5,10,14-15H,3-4,6-9,11-13H2,(H,22,28)(H,21,23,24)
InChIKeyHXEVBBRNBDEOGO-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.65
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide (PubChem CID 166417145) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide
PubChem CID166417145
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCN(c3ncnc4[nH]ccc34)CC2)N=N1
InChIInChI=1S/C20H25N7O/c1-2-3-8-20(25-26-20)9-4-17(28)22-13-15-6-11-27(12-7-15)19-16-5-10-21-18(16)23-14-24-19/h1,5,10,14-15H,3-4,6-9,11-13H2,(H,22,28)(H,21,23,24)
InChIKeyHXEVBBRNBDEOGO-UHFFFAOYSA-N
XLogP2.65
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide
CID 166311448
6-methoxy-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 131918794
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
CID 166509639
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
4-oxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanamide
CID 166372004
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289854
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
CID 167786638

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide (CID 166417145) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide is C#CCCC1(CCC(=O)NCC2CCN(c3ncnc4[nH]ccc34)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide?
The InChIKey is HXEVBBRNBDEOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-2-3-8-20(25-26-20)9-4-17(28)22-13-15-6-11-27(12-7-15)19-16-5-10-21-18(16)23-14-24-19/h1,5,10,14-15H,3-4,6-9,11-13H2,(H,22,28)(H,21,23,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide has a molecular weight of 379.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 166417145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).