tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate

C31H32N6O3 — CID 58034599

IUPACtert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESCc1nc2ccnn2c2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)nc12
InChIInChI=1S/C31H32N6O3/c1-19-24-27(37-23(33-19)15-16-32-37)35-26(25(34-24)20-9-7-6-8-10-20)21-11-13-22(14-12-21)31(17-30(5,39)18-31)36-28(38)40-29(2,3)4/h6-16,39H,17-18H2,1-5H3,(H,36,38)
InChIKeyLAVLRZXBWYKALH-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate (PubChem CID 58034599) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate
PubChem CID58034599
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Nametert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESCc1nc2ccnn2c2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)nc12
InChIInChI=1S/C31H32N6O3/c1-19-24-27(37-23(33-19)15-16-32-37)35-26(25(34-24)20-9-7-6-8-10-20)21-11-13-22(14-12-21)31(17-30(5,39)18-31)36-28(38)40-29(2,3)4/h6-16,39H,17-18H2,1-5H3,(H,36,38)
InChIKeyLAVLRZXBWYKALH-UHFFFAOYSA-N
XLogP5.58
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate
CID 58034748
tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 66823461
tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 58034439
tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 58034680
tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 118473737
tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 152811384
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 160930040
tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 86716498
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-[3-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]cyclobutyl]carbamate
CID 66665600
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate (CID 58034599) is tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate is Cc1nc2ccnn2c2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)nc12.
What is the InChIKey of tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is LAVLRZXBWYKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-19-24-27(37-23(33-19)15-16-32-37)35-26(25(34-24)20-9-7-6-8-10-20)21-11-13-22(14-12-21)31(17-30(5,39)18-31)36-28(38)40-29(2,3)4/h6-16,39H,17-18H2,1-5H3,(H,36,38).
What are the key properties of tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 536.64 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 58034599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).