7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one

C43H45N9OS2 — CID 158077943

About 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one

7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one (PubChem CID 158077943) has the molecular formula C43H45N9OS2 and a molecular weight of 768.03 g/mol. Its IUPAC name is 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one.

Molecular Properties

• Compound Name: 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one
• PubChem CID: 158077943
• Molecular Formula: C43H45N9OS2
• Molecular Weight: 768.03 g/mol
• Exact Mass: 767.32
• IUPAC Name: 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one
• SMILES: CC(C)C(=O)CCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.NCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
• InChI: InChI=1S/C24H26N4OS.C19H19N5S/c1-14(2)20(29)8-4-15-3-7-19-21(9-15)30-24-22(19)23(26-13-27-24)28-18-6-5-16-11-25-12-17(16)10-18;20-7-11-1-4-15-16(5-11)25-19-17(15)18(22-10-23-19)24-14-3-2-12-8-21-9-13(12)6-14/h5-6,10,12-15H,3-4,7-9,11H2,1-2H3,(H,26,27,28);2-3,6,9-11H,1,4-5,7-8,20H2,(H,22,23,24)
• InChIKey: FMPFWEZALGGLIM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 143.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.03
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one?

The IUPAC name of 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one (CID 158077943) is 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one.

What is the SMILES notation for 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one?

The canonical SMILES for 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one is CC(C)C(=O)CCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.NCC1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.

What is the InChIKey of 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one?

The InChIKey is FMPFWEZALGGLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS.C19H19N5S/c1-14(2)20(29)8-4-15-3-7-19-21(9-15)30-24-22(19)23(26-13-27-24)28-18-6-5-16-11-25-12-17(16)10-18;20-7-11-1-4-15-16(5-11)25-19-17(15)18(22-10-23-19)24-14-3-2-12-8-21-9-13(12)6-14/h5-6,10,12-15H,3-4,7-9,11H2,1-2H3,(H,26,27,28);2-3,6,9-11H,1,4-5,7-8,20H2,(H,22,23,24).

What are the key properties of 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one?

7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one has a molecular weight of 768.03 g/mol, XLogP of 8.91, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one is sourced from PubChem (CID 158077943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).