tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C28H47N7O6 — CID 146223687

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cnc(N2CCN(C(=O)CCOCCN3CCNCC3)CC2)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H47N7O6/c1-27(2,3)40-25(37)35(26(38)41-28(4,5)6)21-22-19-30-24(31-20-22)34-14-12-33(13-15-34)23(36)7-17-39-18-16-32-10-8-29-9-11-32/h19-20,29H,7-18,21H2,1-6H3
InChIKeyVKYFDUBTJMFSRB-UHFFFAOYSA-N
MW577.73 g/mol
LogP2.11
Rot. Bonds9

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 146223687) has the molecular formula C28H47N7O6 and a molecular weight of 577.73 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
PubChem CID146223687
Molecular FormulaC28H47N7O6
Molecular Weight577.73 g/mol
Exact Mass577.36
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cnc(N2CCN(C(=O)CCOCCN3CCNCC3)CC2)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H47N7O6/c1-27(2,3)40-25(37)35(26(38)41-28(4,5)6)21-22-19-30-24(31-20-22)34-14-12-33(13-15-34)23(36)7-17-39-18-16-32-10-8-29-9-11-32/h19-20,29H,7-18,21H2,1-6H3
InChIKeyVKYFDUBTJMFSRB-UHFFFAOYSA-N
XLogP2.11
TPSA129.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 146223687) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(C(=O)CCOCCN3CCNCC3)CC2)nc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The InChIKey is VKYFDUBTJMFSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O6/c1-27(2,3)40-25(37)35(26(38)41-28(4,5)6)21-22-19-30-24(31-20-22)34-14-12-33(13-15-34)23(36)7-17-39-18-16-32-10-8-29-9-11-32/h19-20,29H,7-18,21H2,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 577.73 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 146223687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).