N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

C21H22N8O2 — CID 121271936

IUPACN-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N(C)[C@@H](C)C#N
InChIInChI=1S/C21H22N8O2/c1-12(7-22)29(3)21(31)13(2)27-16-6-15(9-24-17(16)8-23)18-10-26-19(11-25-18)28-20(30)14-4-5-14/h6,9-14,27H,4-5H2,1-3H3,(H,26,28,30)/t12-,13-/m0/s1
InChIKeyHLPPSZVTUXFXNH-STQMWFEESA-N
MW418.46 g/mol
LogP1.93
Rot. Bonds7

About N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121271936) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
PubChem CID121271936
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N(C)[C@@H](C)C#N
InChIInChI=1S/C21H22N8O2/c1-12(7-22)29(3)21(31)13(2)27-16-6-15(9-24-17(16)8-23)18-10-26-19(11-25-18)28-20(30)14-4-5-14/h6,9-14,27H,4-5H2,1-3H3,(H,26,28,30)/t12-,13-/m0/s1
InChIKeyHLPPSZVTUXFXNH-STQMWFEESA-N
XLogP1.93
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121271936) is N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is C[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N(C)[C@@H](C)C#N.
What is the InChIKey of N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The InChIKey is HLPPSZVTUXFXNH-STQMWFEESA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12(7-22)29(3)21(31)13(2)27-16-6-15(9-24-17(16)8-23)18-10-26-19(11-25-18)28-20(30)14-4-5-14/h6,9-14,27H,4-5H2,1-3H3,(H,26,28,30)/t12-,13-/m0/s1.
What are the key properties of N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 418.46 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-cyano-5-[[(2S)-1-[[(1S)-1-cyanoethyl]-methylamino]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121271936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).