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

C34H35N5O4 — CID 145001732

IUPACethane;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
SMILESCC.CC(C)(C)OC(=O)N1CC2C1CN2c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1
InChIInChI=1S/C32H29N5O4.C2H6/c1-32(2,3)41-31(40)36-18-27-28(36)17-35(27)21-12-10-19(11-13-21)20-14-33-29-26(15-34-37(29)16-20)24-8-4-7-23-22(24)6-5-9-25(23)30(38)39;1-2/h4-16,27-28H,17-18H2,1-3H3,(H,38,39);1-2H3
InChIKeyQNYLMNWJEDVPRO-UHFFFAOYSA-N
MW577.69 g/mol
LogP6.75
Rot. Bonds4

About 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

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 (PubChem CID 145001732) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145001732
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Nameethane;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
SMILESCC.CC(C)(C)OC(=O)N1CC2C1CN2c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1
InChIInChI=1S/C32H29N5O4.C2H6/c1-32(2,3)41-31(40)36-18-27-28(36)17-35(27)21-12-10-19(11-13-21)20-14-33-29-26(15-34-37(29)16-20)24-8-4-7-23-22(24)6-5-9-25(23)30(38)39;1-2/h4-16,27-28H,17-18H2,1-3H3,(H,38,39);1-2H3
InChIKeyQNYLMNWJEDVPRO-UHFFFAOYSA-N
XLogP6.75
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 150431394
4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)
CID 57339390
tert-butyl 3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 3-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
CID 158159281
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
CID 159373138
tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 170699432
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)(C)OC(=O)N1CC2C1CN2c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1.
What is the InChIKey of 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?
The InChIKey is QNYLMNWJEDVPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4.C2H6/c1-32(2,3)41-31(40)36-18-27-28(36)17-35(27)21-12-10-19(11-13-21)20-14-33-29-26(15-34-37(29)16-20)24-8-4-7-23-22(24)6-5-9-25(23)30(38)39;1-2/h4-16,27-28H,17-18H2,1-3H3,(H,38,39);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 577.69 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145001732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).