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

C27H36ClN5O3 — CID 68974317

IUPACtert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate
SMILESCc1nn2c(=O)n(Cc3ccccc3)c(C3(CNCCCNC(=O)OC(C)(C)C)CCC3)cc2c1Cl
InChIInChI=1S/C27H36ClN5O3/c1-19-23(28)21-16-22(32(25(35)33(21)31-19)17-20-10-6-5-7-11-20)27(12-8-13-27)18-29-14-9-15-30-24(34)36-26(2,3)4/h5-7,10-11,16,29H,8-9,12-15,17-18H2,1-4H3,(H,30,34)
InChIKeyRPQXQTBZFRWKPJ-UHFFFAOYSA-N
MW514.07 g/mol
LogP4.43
Rot. Bonds9

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

tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate (PubChem CID 68974317) has the molecular formula C27H36ClN5O3 and a molecular weight of 514.07 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate
PubChem CID68974317
Molecular FormulaC27H36ClN5O3
Molecular Weight514.07 g/mol
Exact Mass513.25
IUPAC Nametert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate
SMILESCc1nn2c(=O)n(Cc3ccccc3)c(C3(CNCCCNC(=O)OC(C)(C)C)CCC3)cc2c1Cl
InChIInChI=1S/C27H36ClN5O3/c1-19-23(28)21-16-22(32(25(35)33(21)31-19)17-20-10-6-5-7-11-20)27(12-8-13-27)18-29-14-9-15-30-24(34)36-26(2,3)4/h5-7,10-11,16,29H,8-9,12-15,17-18H2,1-4H3,(H,30,34)
InChIKeyRPQXQTBZFRWKPJ-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate
CID 68974314
tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate
CID 68972542
tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate
CID 68891934
tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate
CID 68974483
tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate
CID 68976708
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide
CID 91305425
tert-butyl N-[(1-benzyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 127264024
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate (CID 68974317) is tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate is Cc1nn2c(=O)n(Cc3ccccc3)c(C3(CNCCCNC(=O)OC(C)(C)C)CCC3)cc2c1Cl.
What is the InChIKey of tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate?
The InChIKey is RPQXQTBZFRWKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O3/c1-19-23(28)21-16-22(32(25(35)33(21)31-19)17-20-10-6-5-7-11-20)27(12-8-13-27)18-29-14-9-15-30-24(34)36-26(2,3)4/h5-7,10-11,16,29H,8-9,12-15,17-18H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate?
tert-butyl N-[3-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate has a molecular weight of 514.07 g/mol, XLogP of 4.43, 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-[[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)cyclobutyl]methylamino]propyl]carbamate is sourced from PubChem (CID 68974317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).