methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate

C23H34N6O5S — CID 68900911

About methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate

methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 68900911) has the molecular formula C23H34N6O5S and a molecular weight of 506.63 g/mol. Its IUPAC name is methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate
• PubChem CID: 68900911
• Molecular Formula: C23H34N6O5S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.23
• IUPAC Name: methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1(C(C(N)=O)S(=O)(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)CCCCC1
• InChI: InChI=1S/C23H34N6O5S/c1-15-8-12-29(13-17(15)28(2)21-16-7-11-25-20(16)26-14-27-21)35(32,33)18(19(24)30)23(22(31)34-3)9-5-4-6-10-23/h7,11,14-15,17-18H,4-6,8-10,12-13H2,1-3H3,(H2,24,30)(H,25,26,27)
• InChIKey: IBBASAUQIAIJSX-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 151.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate (CID 68900911) is methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate is COC(=O)C1(C(C(N)=O)S(=O)(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)CCCCC1.

What is the InChIKey of methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate?

The InChIKey is IBBASAUQIAIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O5S/c1-15-8-12-29(13-17(15)28(2)21-16-7-11-25-20(16)26-14-27-21)35(32,33)18(19(24)30)23(22(31)34-3)9-5-4-6-10-23/h7,11,14-15,17-18H,4-6,8-10,12-13H2,1-3H3,(H2,24,30)(H,25,26,27).

What are the key properties of methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate?

methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68900911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).