5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one

C27H30N6O2 — CID 123770490

IUPAC5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one
SMILES[H]/N=C(/CC(=O)c1nc(-c2c[nH]c(=O)c(C3CCCC3)c2)cnc1N)c1ccc(CNC2CC2)cc1
InChIInChI=1S/C27H30N6O2/c28-22(18-7-5-16(6-8-18)13-30-20-9-10-20)12-24(34)25-26(29)31-15-23(33-25)19-11-21(27(35)32-14-19)17-3-1-2-4-17/h5-8,11,14-15,17,20,28,30H,1-4,9-10,12-13H2,(H2,29,31)(H,32,35)/b28-22-
InChIKeyJXTZTFNIXHOZTR-SLMZUGIISA-N
MW470.58 g/mol
LogP3.96
Rot. Bonds9

About 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one

5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one (PubChem CID 123770490) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one
PubChem CID123770490
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one
SMILES[H]/N=C(/CC(=O)c1nc(-c2c[nH]c(=O)c(C3CCCC3)c2)cnc1N)c1ccc(CNC2CC2)cc1
InChIInChI=1S/C27H30N6O2/c28-22(18-7-5-16(6-8-18)13-30-20-9-10-20)12-24(34)25-26(29)31-15-23(33-25)19-11-21(27(35)32-14-19)17-3-1-2-4-17/h5-8,11,14-15,17,20,28,30H,1-4,9-10,12-13H2,(H2,29,31)(H,32,35)/b28-22-
InChIKeyJXTZTFNIXHOZTR-SLMZUGIISA-N
XLogP3.96
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one?
The IUPAC name of 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one (CID 123770490) is 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one?
The canonical SMILES for 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one is [H]/N=C(/CC(=O)c1nc(-c2c[nH]c(=O)c(C3CCCC3)c2)cnc1N)c1ccc(CNC2CC2)cc1.
What is the InChIKey of 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one?
The InChIKey is JXTZTFNIXHOZTR-SLMZUGIISA-N. The full InChI is InChI=1S/C27H30N6O2/c28-22(18-7-5-16(6-8-18)13-30-20-9-10-20)12-24(34)25-26(29)31-15-23(33-25)19-11-21(27(35)32-14-19)17-3-1-2-4-17/h5-8,11,14-15,17,20,28,30H,1-4,9-10,12-13H2,(H2,29,31)(H,32,35)/b28-22-.
What are the key properties of 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one?
5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one has a molecular weight of 470.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[3-[4-[(cyclopropylamino)methyl]phenyl]-3-iminopropanoyl]pyrazin-2-yl]-3-cyclopentyl-1H-pyridin-2-one is sourced from PubChem (CID 123770490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).