tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C31H45ClN8O3 — CID 176576292

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176576292) has the molecular formula C31H45ClN8O3 and a molecular weight of 613.21 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• PubChem CID: 176576292
• Molecular Formula: C31H45ClN8O3
• Molecular Weight: 613.21 g/mol
• Exact Mass: 612.33
• IUPAC Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• SMILES: CC1Cc2c(ncnc2N2CCC(NC(=O)OC(C)(C)C)(C(=O)N[C@@H](CCN3CCNCC3)c3ccc(Cl)cc3)CC2)N1
• InChI: InChI=1S/C31H45ClN8O3/c1-21-19-24-26(36-21)34-20-35-27(24)40-15-10-31(11-16-40,38-29(42)43-30(2,3)4)28(41)37-25(22-5-7-23(32)8-6-22)9-14-39-17-12-33-13-18-39/h5-8,20-21,25,33H,9-19H2,1-4H3,(H,37,41)(H,38,42)(H,34,35,36)/t21?,25-/m0/s1
• InChIKey: ZZENYDBCUYIOQK-QBGQUKIHSA-N
• XLogP: 3.50
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.21
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176576292) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CC1Cc2c(ncnc2N2CCC(NC(=O)OC(C)(C)C)(C(=O)N[C@@H](CCN3CCNCC3)c3ccc(Cl)cc3)CC2)N1.

What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The InChIKey is ZZENYDBCUYIOQK-QBGQUKIHSA-N. The full InChI is InChI=1S/C31H45ClN8O3/c1-21-19-24-26(36-21)34-20-35-27(24)40-15-10-31(11-16-40,38-29(42)43-30(2,3)4)28(41)37-25(22-5-7-23(32)8-6-22)9-14-39-17-12-33-13-18-39/h5-8,20-21,25,33H,9-19H2,1-4H3,(H,37,41)(H,38,42)(H,34,35,36)/t21?,25-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 613.21 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176576292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).