[(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone

C30H37N7O2S — CID 158454870

About [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone

[(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone (PubChem CID 158454870) has the molecular formula C30H37N7O2S and a molecular weight of 559.74 g/mol. Its IUPAC name is [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
• PubChem CID: 158454870
• Molecular Formula: C30H37N7O2S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.27
• IUPAC Name: [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
• SMILES: CN(C)C1CCN(c2cc3c(cc2Nc2ncnc4sc5c(c24)CC[C@H](C(=O)N2CCOCC2)C5)C=NC3)CC1
• InChI: InChI=1S/C30H37N7O2S/c1-35(2)22-5-7-36(8-6-22)25-14-21-17-31-16-20(21)13-24(25)34-28-27-23-4-3-19(30(38)37-9-11-39-12-10-37)15-26(23)40-29(27)33-18-32-28/h13-14,16,18-19,22H,3-12,15,17H2,1-2H3,(H,32,33,34)/t19-/m0/s1
• InChIKey: DBXLIHAXOPFAHI-IBGZPJMESA-N
• XLogP: 3.86
• TPSA: 86.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone (CID 158454870) is [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone is CN(C)C1CCN(c2cc3c(cc2Nc2ncnc4sc5c(c24)CC[C@H](C(=O)N2CCOCC2)C5)C=NC3)CC1.

What is the InChIKey of [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

The InChIKey is DBXLIHAXOPFAHI-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37N7O2S/c1-35(2)22-5-7-36(8-6-22)25-14-21-17-31-16-20(21)13-24(25)34-28-27-23-4-3-19(30(38)37-9-11-39-12-10-37)15-26(23)40-29(27)33-18-32-28/h13-14,16,18-19,22H,3-12,15,17H2,1-2H3,(H,32,33,34)/t19-/m0/s1.

What are the key properties of [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

[(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 559.74 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 158454870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).