3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile

C14H20N4 — CID 95380576

IUPAC3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile
SMILESCC(C)[C@H]1CCCN(c2nccnc2C#N)CC1
InChIInChI=1S/C14H20N4/c1-11(2)12-4-3-8-18(9-5-12)14-13(10-15)16-6-7-17-14/h6-7,11-12H,3-5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyGVQPZOPTMCURCU-LBPRGKRZSA-N
MW244.34 g/mol
LogP2.61
Rot. Bonds2

About 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile

3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile (PubChem CID 95380576) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile
PubChem CID95380576
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile
SMILESCC(C)[C@H]1CCCN(c2nccnc2C#N)CC1
InChIInChI=1S/C14H20N4/c1-11(2)12-4-3-8-18(9-5-12)14-13(10-15)16-6-7-17-14/h6-7,11-12H,3-5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyGVQPZOPTMCURCU-LBPRGKRZSA-N
XLogP2.61
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile (CID 95380576) is 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile is CC(C)[C@H]1CCCN(c2nccnc2C#N)CC1.
What is the InChIKey of 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile?
The InChIKey is GVQPZOPTMCURCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4/c1-11(2)12-4-3-8-18(9-5-12)14-13(10-15)16-6-7-17-14/h6-7,11-12H,3-5,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile?
3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-propan-2-ylazepan-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 95380576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).