[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride

C21H24Cl3N5O3 — CID 159365382

About [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride

[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride (PubChem CID 159365382) has the molecular formula C21H24Cl3N5O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride
• PubChem CID: 159365382
• Molecular Formula: C21H24Cl3N5O3
• Molecular Weight: 500.81 g/mol
• Exact Mass: 499.09
• IUPAC Name: [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4CCC[C@@H]4[NH3+])nc3n(C)c2=O)c1Cl.[Cl-]
• InChI: InChI=1S/C21H23Cl2N5O3.ClH/c1-28-19-10(9-25-21(27-19)26-13-6-4-5-12(13)24)7-11(20(28)29)16-17(22)14(30-2)8-15(31-3)18(16)23;/h7-9,12-13H,4-6,24H2,1-3H3,(H,25,26,27);1H/t12-,13+;/m0./s1
• InChIKey: NIJXRGPVNBKSJU-JHEYCYPBSA-N
• XLogP: -0.10
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride?

The IUPAC name of [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride (CID 159365382) is [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride.

What is the SMILES notation for [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride?

The canonical SMILES for [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride is COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4CCC[C@@H]4[NH3+])nc3n(C)c2=O)c1Cl.[Cl-].

What is the InChIKey of [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride?

The InChIKey is NIJXRGPVNBKSJU-JHEYCYPBSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3.ClH/c1-28-19-10(9-25-21(27-19)26-13-6-4-5-12(13)24)7-11(20(28)29)16-17(22)14(30-2)8-15(31-3)18(16)23;/h7-9,12-13H,4-6,24H2,1-3H3,(H,25,26,27);1H/t12-,13+;/m0./s1.

What are the key properties of [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride?

[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride has a molecular weight of 500.81 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride is sourced from PubChem (CID 159365382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).