(7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H24ClN5S — CID 160719911

About (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 160719911) has the molecular formula C22H24ClN5S and a molecular weight of 425.99 g/mol. Its IUPAC name is (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 160719911
• Molecular Formula: C22H24ClN5S
• Molecular Weight: 425.99 g/mol
• Exact Mass: 425.14
• IUPAC Name: (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CC([C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4Cl)CN=C5)c23)C1)N(C)C
• InChI: InChI=1S/C22H24ClN5S/c1-12(28(2)3)13-4-5-16-19(8-13)29-22-20(16)21(25-11-26-22)27-18-7-15-10-24-9-14(15)6-17(18)23/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,25,26,27)/t12?,13-/m0/s1
• InChIKey: JIYUVJSGMMAYGF-ABLWVSNPSA-N
• XLogP: 5.08
• TPSA: 53.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.99
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 160719911) is (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC([C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4Cl)CN=C5)c23)C1)N(C)C.

What is the InChIKey of (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is JIYUVJSGMMAYGF-ABLWVSNPSA-N. The full InChI is InChI=1S/C22H24ClN5S/c1-12(28(2)3)13-4-5-16-19(8-13)29-22-20(16)21(25-11-26-22)27-18-7-15-10-24-9-14(15)6-17(18)23/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,25,26,27)/t12?,13-/m0/s1.

What are the key properties of (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

(7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.99 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160719911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).