(4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane

C31H42ClN7O5S — CID 159782078

About (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane

(4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane (PubChem CID 159782078) has the molecular formula C31H42ClN7O5S and a molecular weight of 660.24 g/mol. Its IUPAC name is (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane.

Molecular Properties

• Compound Name: (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane
• PubChem CID: 159782078
• Molecular Formula: C31H42ClN7O5S
• Molecular Weight: 660.24 g/mol
• Exact Mass: 659.27
• IUPAC Name: (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane
• SMILES: CCN1CCN(c2nc(NC3COC3)cc(C(=O)CC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)n2)CC1.S
• InChI: InChI=1S/C31H40ClN7O5.H2S/c1-2-37-9-11-39(12-10-37)31-35-26(13-29(36-31)34-22-17-42-18-22)27(41)5-4-23(40)16-38-8-7-25-21(15-38)3-6-28(30(25)32)43-19-24-14-33-20-44-24;/h3,6,13-14,20,22-23,40H,2,4-5,7-12,15-19H2,1H3,(H,34,35,36);1H2/t23-;/m0./s1
• InChIKey: NHMGQYJGLQARAH-BQAIUKQQSA-N
• XLogP: 3.14
• TPSA: 129.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.24
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane?

The IUPAC name of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane (CID 159782078) is (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane.

What is the SMILES notation for (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane?

The canonical SMILES for (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane is CCN1CCN(c2nc(NC3COC3)cc(C(=O)CC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)n2)CC1.S.

What is the InChIKey of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane?

The InChIKey is NHMGQYJGLQARAH-BQAIUKQQSA-N. The full InChI is InChI=1S/C31H40ClN7O5.H2S/c1-2-37-9-11-39(12-10-37)31-35-26(13-29(36-31)34-22-17-42-18-22)27(41)5-4-23(40)16-38-8-7-25-21(15-38)3-6-28(30(25)32)43-19-24-14-33-20-44-24;/h3,6,13-14,20,22-23,40H,2,4-5,7-12,15-19H2,1H3,(H,34,35,36);1H2/t23-;/m0./s1.

What are the key properties of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane?

(4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane has a molecular weight of 660.24 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-4-hydroxypentan-1-one;sulfane is sourced from PubChem (CID 159782078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).