1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C23H29N5O4S — CID 90696180

About 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90696180) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 90696180
• Molecular Formula: C23H29N5O4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: COc1cccc2sc(-c3c(C)nc(NCC4CC4)nc3NC3(O)CCC(CO)C3O)nc12
• InChI: InChI=1S/C23H29N5O4S/c1-12-17(21-26-18-15(32-2)4-3-5-16(18)33-21)20(27-22(25-12)24-10-13-6-7-13)28-23(31)9-8-14(11-29)19(23)30/h3-5,13-14,19,29-31H,6-11H2,1-2H3,(H2,24,25,27,28)
• InChIKey: CAEMCAZGSZHVQZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 132.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 90696180) is 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is COc1cccc2sc(-c3c(C)nc(NCC4CC4)nc3NC3(O)CCC(CO)C3O)nc12.

What is the InChIKey of 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is CAEMCAZGSZHVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-12-17(21-26-18-15(32-2)4-3-5-16(18)33-21)20(27-22(25-12)24-10-13-6-7-13)28-23(31)9-8-14(11-29)19(23)30/h3-5,13-14,19,29-31H,6-11H2,1-2H3,(H2,24,25,27,28).

What are the key properties of 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 471.58 g/mol, XLogP of 2.76, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90696180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).