(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C25H32N6O3S — CID 90369060

About (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90369060) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 90369060
• Molecular Formula: C25H32N6O3S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.23
• IUPAC Name: (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NC2CN(CC3CC3)C2)nc(NC2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H32N6O3S/c1-13-20(24-29-17-4-2-3-5-19(17)35-24)23(28-18-8-15(12-32)21(33)22(18)34)30-25(26-13)27-16-10-31(11-16)9-14-6-7-14/h2-5,14-16,18,21-22,32-34H,6-12H2,1H3,(H2,26,27,28,30)/t15-,18?,21-,22+/m1/s1
• InChIKey: FWYFBMRJJQQVDS-YBNTURTISA-N
• XLogP: 2.08
• TPSA: 126.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90369060) is (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NC2CN(CC3CC3)C2)nc(NC2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.

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

The InChIKey is FWYFBMRJJQQVDS-YBNTURTISA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-13-20(24-29-17-4-2-3-5-19(17)35-24)23(28-18-8-15(12-32)21(33)22(18)34)30-25(26-13)27-16-10-31(11-16)9-14-6-7-14/h2-5,14-16,18,21-22,32-34H,6-12H2,1H3,(H2,26,27,28,30)/t15-,18?,21-,22+/m1/s1.

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

(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 496.64 g/mol, XLogP of 2.08, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90369060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).