tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

C34H42Cl2N6O5 — CID 153361732

About tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 153361732) has the molecular formula C34H42Cl2N6O5 and a molecular weight of 685.65 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 153361732
• Molecular Formula: C34H42Cl2N6O5
• Molecular Weight: 685.65 g/mol
• Exact Mass: 684.26
• IUPAC Name: tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
• SMILES: COC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C34H42Cl2N6O5/c1-22-20-41(10-11-42(22)33(44)47-34(2,3)4)32-37-18-28(19-38-32)46-30-13-24(12-29(39-30)25-15-26(35)17-27(36)16-25)21-40-8-6-23(7-9-40)14-31(43)45-5/h12-13,15-19,22-23H,6-11,14,20-21H2,1-5H3/t22-/m0/s1
• InChIKey: GKVJQEOYDJVMQN-QFIPXVFZSA-N
• XLogP: 6.86
• TPSA: 110.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.65
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (CID 153361732) is tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is COC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is GKVJQEOYDJVMQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H42Cl2N6O5/c1-22-20-41(10-11-42(22)33(44)47-34(2,3)4)32-37-18-28(19-38-32)46-30-13-24(12-29(39-30)25-15-26(35)17-27(36)16-25)21-40-8-6-23(7-9-40)14-31(43)45-5/h12-13,15-19,22-23H,6-11,14,20-21H2,1-5H3/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 685.65 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 153361732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).