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

C23H28N7OS+ — CID 173087323

IUPACN-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(SN2C=C(Nc3cc(C4CC4)[nH]n3)[NH+]3C=CN=C3C2)cc1
InChIInChI=1S/C23H27N7OS/c1-15(2)11-23(31)25-17-5-7-18(8-6-17)32-29-13-21-24-9-10-30(21)22(14-29)26-20-12-19(27-28-20)16-3-4-16/h5-10,12,14-16H,3-4,11,13H2,1-2H3,(H,25,31)(H2,26,27,28)/p+1
InChIKeyGERPNYGIKPWASD-UHFFFAOYSA-O
MW450.59 g/mol
LogP3.27
Rot. Bonds8

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

N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide (PubChem CID 173087323) has the molecular formula C23H28N7OS+ and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide
PubChem CID173087323
Molecular FormulaC23H28N7OS+
Molecular Weight450.59 g/mol
Exact Mass450.21
IUPAC NameN-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(SN2C=C(Nc3cc(C4CC4)[nH]n3)[NH+]3C=CN=C3C2)cc1
InChIInChI=1S/C23H27N7OS/c1-15(2)11-23(31)25-17-5-7-18(8-6-17)32-29-13-21-24-9-10-30(21)22(14-29)26-20-12-19(27-28-20)16-3-4-16/h5-10,12,14-16H,3-4,11,13H2,1-2H3,(H,25,31)(H2,26,27,28)/p+1
InChIKeyGERPNYGIKPWASD-UHFFFAOYSA-O
XLogP3.27
TPSA89.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide (CID 173087323) is N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(SN2C=C(Nc3cc(C4CC4)[nH]n3)[NH+]3C=CN=C3C2)cc1.
What is the InChIKey of N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide?
The InChIKey is GERPNYGIKPWASD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N7OS/c1-15(2)11-23(31)25-17-5-7-18(8-6-17)32-29-13-21-24-9-10-30(21)22(14-29)26-20-12-19(27-28-20)16-3-4-16/h5-10,12,14-16H,3-4,11,13H2,1-2H3,(H,25,31)(H2,26,27,28)/p+1.
What are the key properties of N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide?
N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide has a molecular weight of 450.59 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 173087323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).