tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate

C27H36ClN5O3 — CID 68974314

IUPACtert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate
SMILESCc1nn2c(=O)n(Cc3ccccc3)c(C(NCCCNC(=O)OC(C)(C)C)C3CCC3)cc2c1Cl
InChIInChI=1S/C27H36ClN5O3/c1-18-23(28)21-16-22(32(26(35)33(21)31-18)17-19-10-6-5-7-11-19)24(20-12-8-13-20)29-14-9-15-30-25(34)36-27(2,3)4/h5-7,10-11,16,20,24,29H,8-9,12-15,17H2,1-4H3,(H,30,34)
InChIKeyUHBZOJJZRPIXKN-UHFFFAOYSA-N
MW514.07 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate

tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate (PubChem CID 68974314) has the molecular formula C27H36ClN5O3 and a molecular weight of 514.07 g/mol. Its IUPAC name is tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate
PubChem CID68974314
Molecular FormulaC27H36ClN5O3
Molecular Weight514.07 g/mol
Exact Mass513.25
IUPAC Nametert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate
SMILESCc1nn2c(=O)n(Cc3ccccc3)c(C(NCCCNC(=O)OC(C)(C)C)C3CCC3)cc2c1Cl
InChIInChI=1S/C27H36ClN5O3/c1-18-23(28)21-16-22(32(26(35)33(21)31-18)17-19-10-6-5-7-11-19)24(20-12-8-13-20)29-14-9-15-30-25(34)36-27(2,3)4/h5-7,10-11,16,20,24,29H,8-9,12-15,17H2,1-4H3,(H,30,34)
InChIKeyUHBZOJJZRPIXKN-UHFFFAOYSA-N
XLogP4.85
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate (CID 68974314) is tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate is Cc1nn2c(=O)n(Cc3ccccc3)c(C(NCCCNC(=O)OC(C)(C)C)C3CCC3)cc2c1Cl.
What is the InChIKey of tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate?
The InChIKey is UHBZOJJZRPIXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O3/c1-18-23(28)21-16-22(32(26(35)33(21)31-18)17-19-10-6-5-7-11-19)24(20-12-8-13-20)29-14-9-15-30-25(34)36-27(2,3)4/h5-7,10-11,16,20,24,29H,8-9,12-15,17H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate?
tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate has a molecular weight of 514.07 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate is sourced from PubChem (CID 68974314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).