1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide

About 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide

1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide (PubChem CID 173087144) has the molecular formula C22H27N8OS+ and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name	1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide
PubChem CID	173087144
Molecular Formula	C22H27N8OS+
Molecular Weight	451.58 g/mol
Exact Mass	451.20
IUPAC Name	1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide
SMILES	Cc1cc(NC2=CN(Sc3ccc(NC(=O)C4(N)CCCC4)cc3)CC3=NC=C[NH+]23)n[nH]1
InChI	InChI=1S/C22H26N8OS/c1-15-12-18(28-27-15)26-20-14-29(13-19-24-10-11-30(19)20)32-17-6-4-16(5-7-17)25-21(31)22(23)8-2-3-9-22/h4-7,10-12,14H,2-3,8-9,13,23H2,1H3,(H,25,31)(H2,26,27,28)/p+1
InChIKey	ICPQUJCFHJBQMM-UHFFFAOYSA-O
XLogP	1.93
TPSA	115.87 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide?

The IUPAC name of 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide (CID 173087144) is 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide is Cc1cc(NC2=CN(Sc3ccc(NC(=O)C4(N)CCCC4)cc3)CC3=NC=C[NH+]23)n[nH]1.

What is the InChIKey of 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide?

The InChIKey is ICPQUJCFHJBQMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N8OS/c1-15-12-18(28-27-15)26-20-14-29(13-19-24-10-11-30(19)20)32-17-6-4-16(5-7-17)25-21(31)22(23)8-2-3-9-22/h4-7,10-12,14H,2-3,8-9,13,23H2,1H3,(H,25,31)(H2,26,27,28)/p+1.

What are the key properties of 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide?

1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 1.93, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 173087144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).