tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate

C32H30N6O3 — CID 118670234

IUPACtert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C1CN2c1ccc(-c2cnc3c(-c4ccc(C(N)=O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C32H30N6O3/c1-32(2,3)41-31(40)37-18-27-28(37)17-36(27)21-10-8-19(9-11-21)20-14-34-30-26(15-35-38(30)16-20)24-12-13-25(29(33)39)23-7-5-4-6-22(23)24/h4-16,27-28H,17-18H2,1-3H3,(H2,33,39)/t27-,28?/m1/s1
InChIKeyNGFUUPODZGTORH-QXPUDEPPSA-N
MW546.63 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate

tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate (PubChem CID 118670234) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
PubChem CID118670234
Molecular FormulaC32H30N6O3
Molecular Weight546.63 g/mol
Exact Mass546.24
IUPAC Nametert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C1CN2c1ccc(-c2cnc3c(-c4ccc(C(N)=O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C32H30N6O3/c1-32(2,3)41-31(40)37-18-27-28(37)17-36(27)21-10-8-19(9-11-21)20-14-34-30-26(15-35-38(30)16-20)24-12-13-25(29(33)39)23-7-5-4-6-22(23)24/h4-16,27-28H,17-18H2,1-3H3,(H2,33,39)/t27-,28?/m1/s1
InChIKeyNGFUUPODZGTORH-QXPUDEPPSA-N
XLogP5.12
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate with MolForge

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Related Compounds

ethane;5-[6-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001732
tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
CID 118670131
4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 130214229
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 159256004
4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 142464374
N,N-dimethyl-5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 118664711
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934
ethane;formaldehyde;methanamine;3-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]oxetan-3-amine
CID 157036622
4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)
CID 57339390
2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894258

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate (CID 118670234) is tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C1CN2c1ccc(-c2cnc3c(-c4ccc(C(N)=O)c5ccccc45)cnn3c2)cc1.
What is the InChIKey of tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
The InChIKey is NGFUUPODZGTORH-QXPUDEPPSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-32(2,3)41-31(40)37-18-27-28(37)17-36(27)21-10-8-19(9-11-21)20-14-34-30-26(15-35-38(30)16-20)24-12-13-25(29(33)39)23-7-5-4-6-22(23)24/h4-16,27-28H,17-18H2,1-3H3,(H2,33,39)/t27-,28?/m1/s1.
What are the key properties of tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 118670234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).