(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane

C25H27FN6OS2 — CID 162097888

IUPAC(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](N)Cc2cscn2)C3)cc1.S
InChIInChI=1S/C25H25FN6OS.H2S/c1-16-2-8-19(9-3-16)29-24-23(17-4-6-18(26)7-5-17)30-22-13-31(10-11-32(22)24)25(33)21(27)12-20-14-34-15-28-20;/h2-9,14-15,21,29H,10-13,27H2,1H3;1H2/t21-;/m0./s1
InChIKeyZEMNJGAXYSRSBH-BOXHHOBZSA-N
MW510.66 g/mol
LogP4.22
Rot. Bonds6

About (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane

(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane (PubChem CID 162097888) has the molecular formula C25H27FN6OS2 and a molecular weight of 510.66 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane
PubChem CID162097888
Molecular FormulaC25H27FN6OS2
Molecular Weight510.66 g/mol
Exact Mass510.17
IUPAC Name(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](N)Cc2cscn2)C3)cc1.S
InChIInChI=1S/C25H25FN6OS.H2S/c1-16-2-8-19(9-3-16)29-24-23(17-4-6-18(26)7-5-17)30-22-13-31(10-11-32(22)24)25(33)21(27)12-20-14-34-15-28-20;/h2-9,14-15,21,29H,10-13,27H2,1H3;1H2/t21-;/m0./s1
InChIKeyZEMNJGAXYSRSBH-BOXHHOBZSA-N
XLogP4.22
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane?
The IUPAC name of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane (CID 162097888) is (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane.
What is the SMILES notation for (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane?
The canonical SMILES for (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](N)Cc2cscn2)C3)cc1.S.
What is the InChIKey of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane?
The InChIKey is ZEMNJGAXYSRSBH-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H25FN6OS.H2S/c1-16-2-8-19(9-3-16)29-24-23(17-4-6-18(26)7-5-17)30-22-13-31(10-11-32(22)24)25(33)21(27)12-20-14-34-15-28-20;/h2-9,14-15,21,29H,10-13,27H2,1H3;1H2/t21-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane?
(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane has a molecular weight of 510.66 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(1,3-thiazol-4-yl)propan-1-one;sulfane is sourced from PubChem (CID 162097888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).