5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile

C16H22N8 — CID 164599353

IUPAC5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCN1NC=C(NC[C@H]2CCCNC2)C=C1Nc1cnc(C#N)cn1
InChIInChI=1S/C16H22N8/c1-24-16(23-15-11-20-14(6-17)9-21-15)5-13(10-22-24)19-8-12-3-2-4-18-7-12/h5,9-12,18-19,22H,2-4,7-8H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyYXJZAWHGZMTOQJ-LBPRGKRZSA-N
MW326.41 g/mol
LogP0.48
Rot. Bonds5

About 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile

5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 164599353) has the molecular formula C16H22N8 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID164599353
Molecular FormulaC16H22N8
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCN1NC=C(NC[C@H]2CCCNC2)C=C1Nc1cnc(C#N)cn1
InChIInChI=1S/C16H22N8/c1-24-16(23-15-11-20-14(6-17)9-21-15)5-13(10-22-24)19-8-12-3-2-4-18-7-12/h5,9-12,18-19,22H,2-4,7-8H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyYXJZAWHGZMTOQJ-LBPRGKRZSA-N
XLogP0.48
TPSA100.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile (CID 164599353) is 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile is CN1NC=C(NC[C@H]2CCCNC2)C=C1Nc1cnc(C#N)cn1.
What is the InChIKey of 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is YXJZAWHGZMTOQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N8/c1-24-16(23-15-11-20-14(6-17)9-21-15)5-13(10-22-24)19-8-12-3-2-4-18-7-12/h5,9-12,18-19,22H,2-4,7-8H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 326.41 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 164599353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).