5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one

C27H30N6O4S — CID 136983966

About 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136983966) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
• PubChem CID: 136983966
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
• SMILES: O=c1[nH]c(N2CCC(c3ccncc3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C27H30N6O4S/c34-14-17-13-19(23(36)22(17)35)29-24-21(26-30-18-3-1-2-4-20(18)38-26)25(37)32-27(31-24)33-11-7-16(8-12-33)15-5-9-28-10-6-15/h1-6,9-10,16-17,19,22-23,34-36H,7-8,11-14H2,(H2,29,31,32,37)/t17-,19-,22-,23+/m1/s1
• InChIKey: AQYNCIYPYNNJEC-BAJOOJPFSA-N
• XLogP: 2.34
• TPSA: 147.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 136983966) is 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one is O=c1[nH]c(N2CCC(c3ccncc3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one?

The InChIKey is AQYNCIYPYNNJEC-BAJOOJPFSA-N. The full InChI is InChI=1S/C27H30N6O4S/c34-14-17-13-19(23(36)22(17)35)29-24-21(26-30-18-3-1-2-4-20(18)38-26)25(37)32-27(31-24)33-11-7-16(8-12-33)15-5-9-28-10-6-15/h1-6,9-10,16-17,19,22-23,34-36H,7-8,11-14H2,(H2,29,31,32,37)/t17-,19-,22-,23+/m1/s1.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one?

5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 534.64 g/mol, XLogP of 2.34, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136983966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).