methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C21H27F2N5O5 — CID 167214142

About methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167214142) has the molecular formula C21H27F2N5O5 and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 167214142
• Molecular Formula: C21H27F2N5O5
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.20
• IUPAC Name: methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
• InChI: InChI=1S/C21H27F2N5O5/c1-21(31)7-3-4-15(21)28-16-12(10-14(17(28)29)33-18(22)23)11-24-19(26-16)25-13-5-8-27(9-6-13)20(30)32-2/h10-11,13,15,18,31H,3-9H2,1-2H3,(H,24,25,26)/t15-,21-/m1/s1
• InChIKey: DWAIZIFZMHEPGA-QVKFZJNVSA-N
• XLogP: 2.51
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167214142) is methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1.

What is the InChIKey of methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is DWAIZIFZMHEPGA-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H27F2N5O5/c1-21(31)7-3-4-15(21)28-16-12(10-14(17(28)29)33-18(22)23)11-24-19(26-16)25-13-5-8-27(9-6-13)20(30)32-2/h10-11,13,15,18,31H,3-9H2,1-2H3,(H,24,25,26)/t15-,21-/m1/s1.

What are the key properties of methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167214142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).