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

C28H35FN4O2S — CID 160819159

IUPAC(2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)CC2CCCCC2)C3)cc1.S
InChIInChI=1S/C28H33FN4O2.H2S/c1-19-7-13-23(14-8-19)30-27-26(21-9-11-22(29)12-10-21)31-25-18-32(15-16-33(25)27)28(35)24(34)17-20-5-3-2-4-6-20;/h7-14,20,24,30,34H,2-6,15-18H2,1H3;1H2/t24-;/m0./s1
InChIKeySFHOEOLQGLJRHK-JIDHJSLPSA-N
MW510.68 g/mol
LogP5.53
Rot. Bonds6

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

(2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane (PubChem CID 160819159) has the molecular formula C28H35FN4O2S and a molecular weight of 510.68 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane
PubChem CID160819159
Molecular FormulaC28H35FN4O2S
Molecular Weight510.68 g/mol
Exact Mass510.25
IUPAC Name(2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)CC2CCCCC2)C3)cc1.S
InChIInChI=1S/C28H33FN4O2.H2S/c1-19-7-13-23(14-8-19)30-27-26(21-9-11-22(29)12-10-21)31-25-18-32(15-16-33(25)27)28(35)24(34)17-20-5-3-2-4-6-20;/h7-14,20,24,30,34H,2-6,15-18H2,1H3;1H2/t24-;/m0./s1
InChIKeySFHOEOLQGLJRHK-JIDHJSLPSA-N
XLogP5.53
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane?
The IUPAC name of (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane (CID 160819159) is (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane.
What is the SMILES notation for (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane?
The canonical SMILES for (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)CC2CCCCC2)C3)cc1.S.
What is the InChIKey of (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane?
The InChIKey is SFHOEOLQGLJRHK-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H33FN4O2.H2S/c1-19-7-13-23(14-8-19)30-27-26(21-9-11-22(29)12-10-21)31-25-18-32(15-16-33(25)27)28(35)24(34)17-20-5-3-2-4-6-20;/h7-14,20,24,30,34H,2-6,15-18H2,1H3;1H2/t24-;/m0./s1.
What are the key properties of (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane?
(2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane has a molecular weight of 510.68 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxypropan-1-one;sulfane is sourced from PubChem (CID 160819159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).