2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide

C25H31FN8O — CID 176741475

IUPAC2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
SMILESCC/N=C/c1c(N2C[C@@H](C3CC3)N[C@@H](C)C2)ccc(C(=O)Nc2cn3cc(C)nc3c(F)n2)c1N
InChIInChI=1S/C25H31FN8O/c1-4-28-9-18-20(33-10-14(2)29-19(12-33)16-5-6-16)8-7-17(22(18)27)25(35)32-21-13-34-11-15(3)30-24(34)23(26)31-21/h7-9,11,13-14,16,19,29H,4-6,10,12,27H2,1-3H3,(H,32,35)/b28-9+/t14-,19-/m0/s1
InChIKeyUTUVPGWVPUUNQT-IKFPONCOSA-N
MW478.58 g/mol
LogP3.03
Rot. Bonds6

About 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide

2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide (PubChem CID 176741475) has the molecular formula C25H31FN8O and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
PubChem CID176741475
Molecular FormulaC25H31FN8O
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
SMILESCC/N=C/c1c(N2C[C@@H](C3CC3)N[C@@H](C)C2)ccc(C(=O)Nc2cn3cc(C)nc3c(F)n2)c1N
InChIInChI=1S/C25H31FN8O/c1-4-28-9-18-20(33-10-14(2)29-19(12-33)16-5-6-16)8-7-17(22(18)27)25(35)32-21-13-34-11-15(3)30-24(34)23(26)31-21/h7-9,11,13-14,16,19,29H,4-6,10,12,27H2,1-3H3,(H,32,35)/b28-9+/t14-,19-/m0/s1
InChIKeyUTUVPGWVPUUNQT-IKFPONCOSA-N
XLogP3.03
TPSA112.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide?
The IUPAC name of 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide (CID 176741475) is 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide.
What is the SMILES notation for 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide?
The canonical SMILES for 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide is CC/N=C/c1c(N2C[C@@H](C3CC3)N[C@@H](C)C2)ccc(C(=O)Nc2cn3cc(C)nc3c(F)n2)c1N.
What is the InChIKey of 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide?
The InChIKey is UTUVPGWVPUUNQT-IKFPONCOSA-N. The full InChI is InChI=1S/C25H31FN8O/c1-4-28-9-18-20(33-10-14(2)29-19(12-33)16-5-6-16)8-7-17(22(18)27)25(35)32-21-13-34-11-15(3)30-24(34)23(26)31-21/h7-9,11,13-14,16,19,29H,4-6,10,12,27H2,1-3H3,(H,32,35)/b28-9+/t14-,19-/m0/s1.
What are the key properties of 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide?
2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide has a molecular weight of 478.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-3-(ethyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide is sourced from PubChem (CID 176741475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).