(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride

C26H29ClN6O3 — CID 162319950

About (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride

(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride (PubChem CID 162319950) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride
• PubChem CID: 162319950
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride
• SMILES: Cc1cc(Nc2nc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3ccc4ccccc4n3)c[nH+]2)cc(C)n1.[Cl-]
• InChI: InChI=1S/C26H28N6O3.ClH/c1-14-9-18(10-15(2)28-14)29-26-27-12-19(21-8-7-16-5-3-4-6-20(16)30-21)25(32-26)31-22-11-17(13-33)23(34)24(22)35;/h3-10,12,17,22-24,33-35H,11,13H2,1-2H3,(H2,27,28,29,31,32);1H/t17-,22-,23-,24+;/m1./s1
• InChIKey: GOWSVNHVJWSLMS-OHLWZBERSA-N
• XLogP: -0.62
• TPSA: 137.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride?

The IUPAC name of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride (CID 162319950) is (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride?

The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride is Cc1cc(Nc2nc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3ccc4ccccc4n3)c[nH+]2)cc(C)n1.[Cl-].

What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride?

The InChIKey is GOWSVNHVJWSLMS-OHLWZBERSA-N. The full InChI is InChI=1S/C26H28N6O3.ClH/c1-14-9-18(10-15(2)28-14)29-26-27-12-19(21-8-7-16-5-3-4-6-20(16)30-21)25(32-26)31-22-11-17(13-33)23(34)24(22)35;/h3-10,12,17,22-24,33-35H,11,13H2,1-2H3,(H2,27,28,29,31,32);1H/t17-,22-,23-,24+;/m1./s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride?

(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride has a molecular weight of 509.01 g/mol, XLogP of -0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride is sourced from PubChem (CID 162319950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).